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One of the challenges in the semiconductor industry is to find new barrier materials and copper (Cu) alternative solutions in interconnects. In this work, we focused to find alternative diffusion barrier materials. Different binary (CoMo, CoRu, CoTa, CoW, MoRu, RuTa, RuW) and ternary (CoMoTa, CoRuTa, MoRuTa) metal alloys were evaluated theoretically with the Miedema model to find the amorphous phase composition range. Afterward, thin films of the alloys with various compositions were deposited by magnetron sputtering and theoretical values were compared to the experimental results. From the experimental measurements, which included grazing incidence x-ray diffraction analysis and resistivity measurements, suitable binary and ternary alloys were chosen for diffusion analysis. By annealing thin film stacks at temperatures ranging from 500 to 675 ° C, diffusion was induced and detected by x-ray photoelectron spectroscopy depth profiles. Seventeen alloys were evaluated by their diffusion barrier effectiveness, and five of those, which include Ru 60 Ta 40 , Ru 45 W 55 , Mo 47 Ru 53 , Mo 36 Ru 50 Ta 14 , and Co 40 Mo 35 Ta 25 , showed excellent barrier properties against copper diffusion. Furthermore, all of the stated materials have a lower resistivity than TaN. Last, the adhesion of the best performing alloys to SiCOH and Cu was evaluated by the modified edge lift-off test. Only Ru 45 W 55 had reasonable adhesion at both interfaces. The other materials showed low adhesion strength to Cu, which would make an adhesion promoter (liner), such as cobalt, necessary for the integration. [ABSTRACT FROM AUTHOR]

Uranium-based materials are valuable assets in the energy, medical, and military industries. However, understanding their sensitivity to hydrogen embrittlement is particularly challenging due to the toxicity of uranium and the computationally expensive nature of quantum-based methods generally required to study such processes. In this regard, we have developed a Chebyshev Interaction Model for Efficient Simulation (ChIMES) that can be employed to compute energies and forces of U and UH3 bulk structures with vacancies and hydrogen interstitials with accuracy similar to that of Density Functional Theory (DFT) while yielding linear scaling and orders of magnitude improvement in computational efficiency. We show that the bulk structural parameters, uranium and hydrogen vacancy formation energies, and diffusion barriers predicted by the ChIMES potential are in strong agreement with the reference DFT data. We then use ChIMES to conduct molecular dynamics simulations of the temperature-dependent diffusion of a hydrogen interstitial and determine the corresponding diffusion activation energy. Our model has particular significance in studies of actinides and other high-Z materials, where there is a strong need for computationally efficient methods to bridge length and time scales between experiments and quantum theory. [ABSTRACT FROM AUTHOR]

A layered sodium-ion battery cathode, O3/P3/P2-type NaNi1/3Mn1/3Fe1/3O2, has been systematically investigated by first-principles density functional theory to explore the detailed structural and Na-ion diffusion behavior during desodiation. Our results suggest that the (NaO6) spacing is greatest in the P3 phase and lowest in the O3 phase, with the P2 phase exhibiting intermediate spacing. During desodiation, the intermediate stages have a greater (NaO6) spacing than the initial and final stages. The great (NaO6) spacing facilitates the formation of the P3 phase, resulting in the structural evolution of NaxNi1/3Mn1/3Fe1/3O2 from the O3 to the P3 phase at x ≈ 0.59, finally reaching the O3 structure again at x ≈ 0.12. The electronic structure clearly proves that both Ni and Fe are active in O3/P3/P2-type NaxNi1/3Mn1/3Fe1/3O2. Ni2+ is oxidized to Ni3+ as Na content decreases from x = 1 to x = 0.66, then further oxidized to Ni4+ at x = 0.33, and finally, Fe3+ → Fe4+ oxidation occurs at x = 0. In the Na ion diffusion behavior, the order of the barrier is O3 (0.82 eV) > P2 (0.53 eV) > P3 (0.35 eV) at the initial stage, whereas it is O3 (0.53 eV) > P3 (0.21 eV) > P2 (0.16 eV) at a highly desodiated stage. The former can be traced back to the (NaO6) spacing, but the latter is related to the different Na sites. Our results thus provide a factor of the structural evolution and Na ion diffusion barrier by considering (NaO6) width and Na site changes during desodiation. [ABSTRACT FROM AUTHOR]

Copper (Cu) interconnections have been widely used in advanced electronic packaging due to their outstanding thermal and electric properties. Preparing a smooth and uniform Cu seed thin layer is one of the critical processes to obtain high-reliability Cu interconnections. The barrier layer between Cu and silicon (Si) devices is necessary to prevent the inter-diffusion between Cu and Si. However, little work has been done on the surface roughness analysis of the Cu seed layer deposited on the diffusion barrier layer. In this paper, the influences of deposition thickness, incident energy, barrier layer temperature, and surface morphology on the surface roughness of the Cu seed layer deposited on α-titanium (α-Ti) barrier layer were studied in detail by the molecular dynamics (MD). The simulation results indicated that appropriate parameters have a beneficial effect on reducing the surface roughness, and the surface morphology of the Cu seed layer strongly connects with that of the barrier layer. These results provided a foundation for optimizing the quality of the Cu seed layer. [ABSTRACT FROM AUTHOR]

Bimetallic, reactive multilayers are uniformly structured materials composed of alternating sputter-deposited layers that may be ignited to produce self-propagating mixing and formation reactions. These nanolaminates are most commonly used as rapid-release heat sources. The specific chemical composition at each metal/metal interface determines the rate of mass transport in a mixing and formation reaction. The inclusion of engineered diffusion barriers at each interface will not only inhibit solid-state mixing but also may impede the self-propagating reactions by introducing instabilities to wavefront morphology. This work examines the effect of adding diffusion barriers on the propagation of reaction waves in Co/Al multilayers. The Co/Al system has been shown to exhibit a reaction propagation instability that is dependent on the bilayer thickness, which allows for the occurrence of unstable modes in otherwise stable designs from the inclusion of diffusion barriers. Based on the known stability criteria in the Co/Al multilayer system, the way in which the inclusion of diffusion barriers changes a multilayer's heat of reaction, thermal conductivity, and material mixing mechanisms can be determined. These factors, in aggregate, lead to changes in the wavefront velocity and stability. [ABSTRACT FROM AUTHOR]

Adsorption, desorption, and diffusion dynamics of hydrogen gas molecules over a hexagonal ZnO monolayer have been studied thoroughly in the van der Waals Density Functional Theory (vdW-DFT) framework in association with kinetic Monte Carlo (kMC) simulations. Hydrogen molecules can attach to a ZnO sheet via a weak physisorption process with a limitation of maximum attachment of three molecules per hexagonal ring. Pressure and temperature are the main deciding parameters for the overall storage capacity of hydrogen on a ZnO substrate. kMC simulations are performed to capture the stochastic behavior of surface dynamics of gas molecules. Adsorption energy and diffusion barrier are predicted to be around 50–60 meV and 4–12 meV, respectively, according to vdW-DFT calculations. kMC simulations with these energy parameters estimate the surface coverage of hydrogen to be pretty high below room temperature and high pressure. Furthermore, the hydrogen adsorption in the ZnO monolayer leads to the increase of the bandgap value, subsequently changing the conductivity of the material. The present research work sheds light on the usage of a ZnO monolayer for suitable hydrogen gas storage and sensing applications. [ABSTRACT FROM AUTHOR]

Ultrashort period 1.0 nm W/Si multilayers have potential as dispersive Bragg reflectors in high-resolution x-ray fluorescence. However, formation of WSix leads to poor optical performance. To address this, we introduce ultrathin 0.1 nm B4C diffusion barriers in sputter-deposited 1.0 nm W/Si, inhibiting W–Si interaction. We demonstrate that the peak reflectance at a wavelength of 0.834 nm increased with a factor of 3.4 compared to W/Si. Diffuse scattering measurements reveal no change in interfacial roughness when applying B4C barriers compared to W/Si. X-ray reflectivity analysis shows a substantial increase in optical contrast between Si and W as well as sharper transitions between the layers. Chemical analysis suggests that the B4C barrier reduces formation of WSix through partial substitution of W-silicide bonds with W-carbide/boride bonds, leading to an increase in optical contrast. The resulting structure of W/Si with B4C barriers offers a compelling alternative to the more established W/B4C multilayer at the ultrashort scale due to its superior soft- and hard x-ray reflectance. [ABSTRACT FROM AUTHOR]

Unique structure of two-dimensional (2D) pentagonal materials makes them potentially valuable for applications in many fields, especially in electrode applications for lithium-ion batteries (LIBs). By means of first-principles calculations, we propose a 2D pentagonal material with an indirect bandgap of 2.551 eV, named a-BCP, exhibiting excellent thermodynamic, kinetic, and mechanical stabilities. Additionally, the structure remains stable with a cohesive energy of −5.827 eV at temperatures up to 1400 K, indicating the great chemical stability of a-BCP. Most importantly, a-BCP acting as the anode of LIBs demonstrates an ultra-high theoretical capacity of 2989.51 mA h g−1, a very low diffusion barrier of 0.13 eV, and small volume changes (−6.5%) in the intercalation/decalcification process, suggesting the potential of high energy density and high charge/discharge rate of LIBs. Furthermore, a-BCP possesses the appropriate reduction and oxidation potentials during water decomposition, making it an ideal material for photocatalytic water splitting. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) van der Waals heterostructures (vdWHs) received intensive interest due to their amazing physical properties and broad applications in fields such as ultrasensitive sensors, transistors, and solar cells. Although remarkable progresses were achieved for the synthesis of 2D vdWHs, great challenges still remain for the easy preparation of 2D vdWHs because of the weak interlayer coupling. As a type of 2D semiconductor, the 2D SnSe film is particularly appealing for optoelectronic and thermoelectric devices because of its high thermoelectric and optoelectronic performance. However, the easy preparation of large-area and high-quality 2D SnSe films remains a great challenge. In this work, we proposed an approach to regulate the preparation of high-quality 2D vdWHs, which employed the polarization field of substrate as a key factor to control the diffusion barriers of the adsorbed Sn and Se atoms. Hexagonally stacking α-In2Se3 was selected as such polarized substrate because this substrate exhibits out-of-plane ferroelectricity with upward or downward polarized states at room temperature, and the two degenerated polarized states can be easily switched by applying an external electric field. It was revealed that the polarization field of α-In2Se3 can substantially influence the diffusion behavior of Sn and Se atoms on polarized α-In2Se3 substrate. So, the film growth property of SnSe film is sensitive to the polarization direction of In2Se3 substrate. Our research provides an ideal method to explore the possibility of building 2D functional nanoelectronic devices. [ABSTRACT FROM AUTHOR]

The all-solid-state batteries (ASSBs) are of particular interest because of their higher energy density and improved safety. However, the interfacial instability and resulting high interfacial resistance between the cathode and solid electrolyte (SE) have become the major challenges for the practical application of ASSBs. Herein, we report a stable LiFePO4 cathode/γ-Li3PO4 SE interface and systemically investigate the mechanism of Li-ion transport at the interface and the effects of surface nitrogen doping using first-principles calculations. It is found that delithiation at the LiFePO4/γ-Li3PO4 interface initially occurs at the topmost layer of the LiFePO4 cathode side, and hopping through the interface barrier is a rate-limiting step for Li mobility. Nitrogen doping leads to local structural distortion occurred at the interface, affecting the interfacial Li+ diffusion kinetics. Furthermore, the underlying mechanisms in which the different N doping sites alter the Li diffusion barrier are analyzed. We find that, by a rational design, N doping could significantly enhance Li+ diffusion kinetics. Further analysis of the electronic structure of the interface system reveals that the Li3PO4 electrolyte is electrochemically stable against the LiFePO4 cathode in the N-doped interface. Our findings provide a microscopic understanding of the Li+ transport at solid–solid LiFePO4/γ-Li3PO4 interface and suggest that controlling synthesis condition can be critical for enhancing Li+ transport at the N-doped LiFePO4/γ-Li3PO4 interface in an ASSB. [ABSTRACT FROM AUTHOR]

In an oxidizing environment, the oxide formed on plutonium (Pu) metal is composed of a plutonium dioxide (PuO2) top layer and a thin cubic plutonium sesquioxide (Pu2O3) middle layer. In a reducing environment, the PuO2 layer auto-reduces to cubic Pu2O3. The speed and extent of this conversion depend on the combination of temperature and time. While PuO2 provides a strong diffusion barrier against unwanted Pu corrosion by gaseous species (like hydrogen), Pu2O3 does not, since its crystal structure has chains of oxygen vacancies. The kinetics of the PuO2 reduction are, therefore, of fundamental interest and enable researchers to better protect Pu from corrosion. In this report, the oxygen-diffusion-limited kinetics of the dioxide to sesquioxide conversion were obtained by dynamically heating a PuO2-covered Pu sample from 294 to 418 K in a high-vacuum vessel equipped with an in situ spectroscopic ellipsometer. The physical/chemical constraints in the conversion process were combined with the ellipsometry method of multi-sample analysis to track the percentage of PuO2 and to compute the extent of Pu2O3 formation. The resulting diffusion coefficients were compared against and then combined with complementary literature data to produce a comprehensive set of kinetic parameters for reliably modeling oxide conversion over a larger temperature range than spanned by prior studies. The extracted thermal activation energy barrier (43.7 kJ/mol) and pre-exponential factor (5.0 × 10−10 cm2/s) for the oxygen-diffusion-limited process can be used to accurately model the PuO2 to Pu2O3 transformation in vacuum and/or inert gas applications. [ABSTRACT FROM AUTHOR]

The realization of high interconnect densities for three-dimensional integration demands development of new wafer-to-wafer bonding approaches. Recently introduced Cu-to-Cu wafer-to-wafer hybrid bonding schemes overcome scaling limitations, but like other Cu-based interconnect structures, they are prone to electromigration. Migration and growth of voids, induced by electromigration and mechanical stress, cause Cu-to-Cu hybrid bonds to fail. A comprehensive modeling approach is required to fully understand the complex dynamics of voids with their influencing factors, such as current density, temperature, and mechanical stress. In this work, we utilize such a modeling approach to perform studies of void migration through Cu-to-Cu hybrid bonds. The calculated velocities of the evolving void surface fully correspond to the experimentally observed behavior of voids migrating from the lower pad to the upper diffusion barrier of the upper pad, where they cause electrical failure. The migration velocity of a void in the upper pad is 20% higher than the migration velocity of a void in the bottom pad. Unbalance of the normal velocity distribution at the void surface leads to the transformation of the originally ellipsoid void into a teardrop shape. The simulations provide full insight in the impact of layout geometry, material properties, and operating conditions on void dynamics. In addition, the results enable targeted adjustments of the influencing factors to inhibit void migration and growth in order to delay or to fully prevent Cu-to-Cu hybrid bond failure. [ABSTRACT FROM AUTHOR]

Two-dimensional (2D) titanium disulfide (TiS 2) is the lightest transition-metal dichalcogenide (TMD). It exhibits relatively better adsorption and diffusion of sodium (Na) and potassium (K) ions than other TMDs, such as MoS 2 (molybdenum disulfide) and ReS 2 (rhenium disulfide), making it a promising anode material for alkali-ion batteries. Previous studies have found that doping significantly enhances the adsorption and diffusion capabilities of 2D TMDs. For the first time, this work reports the adsorption of Na and K ions on doped TiS 2 monolayers using first-principles calculations, where the Ti atom is substituted by 3d-transition metals, including iron (Fe), cobalt (Co), nickel (Ni), and copper (Cu). Metal-atom doping induces remarkably stronger binding of alkali ions on the surface of TiS 2 , with adsorption energies ranging from − 2.07 to − 2.48 eV for Na and − 2.59 to − 3.00 eV for K. The diffusion barrier energies for alkali ions decrease in the proximity of the doping site and increase as the ions travel away from the doping site for Fe-, Co-, and Ni-doped TiS 2. The average open circuit voltage increases dramatically when Na ions are adsorbed on Fe-doped TiS 2 (by 62%) and Co-doped TiS 2 (by 61%), while K ions result in a moderate improvement of 9% and 8%, respectively. These findings suggest that metal-atom doping considerably improves the electrochemical properties of 2D TiS 2 , potentially enabling its use as anode materials in Na- and K-ion batteries. [ABSTRACT FROM AUTHOR]

MXenes' tunable properties make them excellent candidates for many applications in future nanoelectronics. In this work, we explore the suitability of Sc 2 CX (X=N 2 , ON, O 2) MXenes to act as the active anode materials in Na-ion based batteries (NIBs) by means of ab initio simulations. After analyzing the structural and elastic properties of all the possible models to evaluate the energetically favorable N and O functionalization sites, our calculations show that both Sc 2 CON and Sc 2 CN 2 present a clear metallic character, making them potential candidates as anode materials. The investigation of the most relevant features for anode performance, such as the adsorption and diffusion of Na atoms, the intrinsic capacity, the open circuit voltage, and the storage capacity, shows that both systems are serious alternatives to the most common 2D materials currently employed in alkali metal batteries. In particular, Sc 2 CN 2 presents better diffusion behavior thanks to the absence of Na clustering on its surface, with optimal diffusion barriers comparable to other 2D materials, such as MoN 2 , while the values of diffusion barriers for Sc 2 CON are at least three times smaller than those found for other anode candidates. Similarly, while the capacity of Sc 2 CON is close to the one reported for 2D Sc 2 C, Sc 2 CN 2 possesses a power density more than twice higher than the ones of 2D materials, such as Sc 2 C, graphite, and MoS 2. Our results, thus, confirm the urge for further experimental exploration of the MXene Sc 2 CX (X=N 2 , ON, O 2) family as anode material in NIBs. [ABSTRACT FROM AUTHOR]

Short-period multilayer mirrors are used in wavelength-dispersive x-ray fluorescence to extend the wavelength range available with naturally occurring Bragg-crystals. W/Si multilayer mirrors with a period of 2.5 nm are used to reflect and disperse elements in the O-Kα–Al-Kα range. However, the reflectance is far from theoretical due to nanoscale W-Si intermixing and formation of WSix. In this work, B4C diffusion barriers were applied in sputter deposited 2.5 nm W/Si multilayers to inhibit W–Si interaction. A peak reflectance of 45% at 9.7° grazing was measured at a wavelength of 0.834 nm—the highest reported in the literature so far. Diffuse scattering measurements revealed no change in interfacial roughness when applying B4C barriers compared to W/Si. A hybrid grazing incidence x-ray reflectivity and x-ray standing wave fluorescence analysis revealed an increase in W concentration of the absorber layer after the application of B4C barriers. Chemical analysis suggests a partial replacement of W silicide bonds with W carbide/boride bonds from the B4C barrier. The formed WxBy and WxCy instead of WxSiy is hypothesized to increase reflectance at 0.834 nm due to its higher W atomic density. [ABSTRACT FROM AUTHOR]

Ion transport in solids is a key topic in solid-state ionics. It is critical but challenging to understand the relationship between material structures and ion transport. Nanochannels in crystals provide ion transport pathways, which are responsible for the fast ion transport in fast lithium (Li)-ion conductors. The controlled synthesis of carbon nanotubes (CNTs) provides a promising approach to artificially regulating nanochannels. Herein, the CNTs with a diameter of 5.5 Å are predicted to exhibit an ultralow Li-ion diffusion barrier of about 10 meV, much lower than those in routine solid electrolyte materials. Such a characteristic is attributed to the similar chemical environment of a Li ion during its diffusion based on atomic and electronic structure analyses. The concerted diffusion of Li ions ensures high ionic conductivities of CNTs. These results not only reveal the immense potential of CNTs for fast Li-ion transport but also provide a new understanding for rationally designing solid materials with high ionic conductivities. [ABSTRACT FROM AUTHOR]

The utilization of pristine graphene as an anode material in sodium-ion batteries (SIBs) is limited by its inherent chemical inertness toward Na-ions. To address this issue, we propose a two-dimensional carbon allotrope (named as TD-graphene) by assembling tricyclo[4.4.1.11,6]dodecane (C12H20) skeleton. The topological non-hexagonal feature of C12H20 increases the degree of local carbon-ring disorder and introduces additional electron-deficient regions on the surface, thus enhancing the adsorption capability of Na. TD-graphene demonstrates exceptional stability across the energetic, thermodynamic, dynamic, and mechanical aspects. As a promising anode for SIBs, it exhibits an intrinsic metallicity, an ultra-high storage capacity (1487.58 mA h g−1), a low diffusion barrier (0.20 eV), a low average open-circuit voltage (0.33 V), and a small lattice expansion (0.6%). The presence of solvents with high dielectric constants improves the adsorption and migration capability of Na. Furthermore, taking into account the limitation of single-layer materials in practical applications, we employ h-BN as a promising substrate for TD-graphene, which can boost the Na adsorption and diffusion performance. These results render TD-graphene as a promising high-performance anode material for SIBs. [ABSTRACT FROM AUTHOR]

Thin films of single-phase ruthenium aluminide (RuAl) intermetallic compound were deposited by magnetron co-sputtering. An ordered B2 body-centered cubic structure of high crystallinity was formed after rapid thermal annealing at 800 °C for 1 min. Data fittings using the Fuchs–Sondheimer and Mayadas–Shatzkes models suggested the very short mean free path of electrons of below 5 nm and the high specularity parameter of 0.9. The short mean free path and the much reduced diffuse scattering of electrons at the interface effectively suppressed the resistivity scaling of the B2 RuAl intermetallic compound as compared to ruthenium metal. At an ultra-small film thickness of below 5 nm, the reflection of electrons by grain boundaries or domain walls might alternatively dominate the increase in resistivity. The RuAl intermetallic compound with an ordered B2 structure and a high cohesive energy (a large negative mixing enthalpy) also demonstrated a superior thermal stability at an extreme temperature up to 900 °C. It could be a promising candidate for potential use as the next-generation interconnect metallization without the need of a diffusion barrier. [ABSTRACT FROM AUTHOR]

We performed fixed-node diffusion Monte Carlo (DMC) calculations to investigate structural and energetic properties of graphenylene (GPNL), a two-dimensional network of sp2-bonded carbon atoms with large near-circular pores, and its H2 separation performance for gas mixtures. We have found that the energetic stability of a GPNL monolayer is comparable to that of γ-graphyne, as evidenced by its large cohesive energy of 6.755(3) eV/atom. Diffusion barriers of several gas molecules, including hydrogen, through a GPNL membrane were determined from the analysis of their adsorption energies depending on the adsorption distance, which led to our estimation for hydrogen selectivity with respect to other target molecules. DMC hydrogen selectivity of a GPNL monolayer was found to be exceptionally high at 300 K, as high as 1010–1011 against CO and N2 gases. This, along with high hydrogen permeance due to its generic pore structure, leads us to conclude that GPNL is a promising membrane to be used as a high-performance hydrogen separator from gas mixtures. We find that when compared to our DMC results, DFT calculations tend to overestimate H2 selectivity, which is mostly due to their inaccurate description of short-range repulsive interactions. [ABSTRACT FROM AUTHOR]

Surface nanostructures serve as an essential role in determining intrinsic physical features and device performance in solid materials. Here, this work systematically investigates the surface dynamical evolution at the nanoscale on Au(111) induced by a "tip-to-surface" external electric field through a scanning tunneling microscope (STM). The Au(111) steps exhibit a "compact to fractal" reconstruction under a relatively high electric field, in which the transition is strengthened with increasing the applied electric field. Inversely, a "fractal to compact" morphological transition enables to be self-triggered at Au(111) surface steps upon a normal STM imaging electric field (very low). These two reversible structural changes are attributed to the diffusion-limited aggregation mechanism where the diffusion barriers were quantified as 0.64–0.75 eV varied with the regularity in step edges. In addition, we further simulate a "terrace-edge-kink" model to trace the effect of atomic coordination on structural transition, determining the surface step edge stability. This study presents insight into morphological and structural transformation at surface steps induced by variant external electric fields, establishing a deep understanding in the nature of surface evolution dynamics. [ABSTRACT FROM AUTHOR]

Power semiconductor device architectures require the inclusion of a diffusion barrier to suppress or at best prevent the interdiffusion between the copper metallization interconnects and the surrounding silicon substructure. The binary pseudo-alloy of titanium–tungsten (TiW), with >70 at. % W, is a well-established copper diffusion barrier but is prone to degradation via the out-diffusion of titanium when exposed to high temperatures (≥ 400 ° C). Here, the thermal stability of physical vapor deposited TiW/Cu bilayer thin films in Si/SiO 2 (50 nm)/TiW(300 nm)/Cu(25 nm) stacks were characterized in response to annealing at 400 ° C for 0.5 h and 5 h, using a combination of soft and hard x-ray photoelectron spectroscopy and transmission electron microscopy. Results show that annealing promoted the segregation of titanium out of the TiW and interdiffusion into the copper metallization. Titanium was shown to be driven toward the free copper surface, accumulating there and forming a titanium oxide overlayer upon exposure to air. Annealing for longer timescales promoted a greater out-diffusion of titanium and a thicker oxide layer to grow on the copper surface. However, interface measurements suggest that the diffusion is not significant enough to compromise the barrier integrity, and the TiW/Cu interface remains stable even after 5 h of annealing. [ABSTRACT FROM AUTHOR]

After obtaining Ti 3 C 2 MXene structures terminated with O, S, Se, F, Cl, and Br, we calculate the energy barrier for Li-ion diffusion on the surface of each MXene, being the first to report on the Li-ion diffusivity in Cl and Br terminated Ti 3 C 2. We find that the Ti 3 C 2 Cl 2 MXene has the lowest diffusion barrier, substituting the Ti 3 C 2 S 2 reported in the literature so far. In addition, a study on the adsorption energies indicates that the top binding position is the most stable adsorption position for the Li-ion. Furthermore, it is shown that the adsorption energy depends on the electronegativity of the termination atoms, as well as the distance between the terminations, the Li, and the surface Ti-atoms. Finally, we show that the bond valence sum method provides an indication of the transition state of the Li-ion and can serve as a comparison tool for the diffusion barriers of different structures. [ABSTRACT FROM AUTHOR]

Although graphene has excellent electrical and mechanical properties, the giant delocalized π-electron system makes it chemically inert. Here, we propose an idea to design two-dimensional (2D) carbon allotropes via incorporating multiple rings in sp2-hybridized carbon networks, which can break the π-bonding network and enhance the surface reactivity. By assembling molecule of cyclobut(a)acenaphthylene, we predict a monolayer 2D carbon material, named as R12-graphene, which is composed of quadrilateral, pentagonal, hexagonal, and dodecagonal carbon rings. It shows great stability in energetic, dynamic, thermodynamic, and mechanical aspects. It exhibits high-performance as an anode material for potassium-ion batteries (PIBs), including an intrinsic metallic behavior, a high theoretical capacity (632 mA h g−1), a low K diffusion barrier (0.33 eV), and a low average open-circuit voltage (0.5 V). The presence of electrolytes can provide better K ion adsorption and diffusion capability compared to that in vacuum. Furthermore, R12-graphene has excellent wettability toward some commonly used electrolytes, which is beneficial for improving the charge/discharge rate for PIBs. [ABSTRACT FROM AUTHOR]

Apart from describing the transport behaviors to a reliable accuracy, it remains as yet far from satisfactory to comprehend the explicit role of the solvent–colloid interaction on the diffusivity and viscosity of colloidal hard-sphere suspensions. Here, we exploit the free volume effect on the diffusivity and viscosity by means of statistical mechanics, which enables to express them in terms of the solvent–solvent, colloid–colloid, and solvent–colloid pair correlation functions as a function of the colloidal concentration. The agreement between the theory and experiment is found to be very good over the entire colloidal volume fraction ϕ investigated by experiment, i.e., up to ϕ ∼ 0.60. The present theory predicts a crossover in the solvent effect on the diffusivity: Above ϕ c = 0.38 , the solvent–colloid interaction enhances the diffusivity of the colloidal particles suspended therein, whereas below ϕ c , it serves as a diffusion barrier against the particles. [ABSTRACT FROM AUTHOR]

The microscopic doping mechanism behind the superconductor-to-insulator transition of a thin film of YBa2Cu3O7 was recently identified as due to the migration of O atoms from the CuO chains of the film. Here, we employ density-functional theory calculations to study the evolution of the electronic structure of a slab of YBa2Cu3O7 in the presence of oxygen vacancies under the influence of an external electric field. We find that, under massive electric fields, isolated O atoms are pulled out of the surface consisting of CuO chains. As vacancies accumulate at the surface, a configuration with vacancies located in the chains inside the slab becomes energetically preferred, thus providing a driving force for O migration toward the surface. Regardless of the defect configuration studied, the electric field is always fully screened near the surface, thus negligibly affecting diffusion barriers across the film. [ABSTRACT FROM AUTHOR]

Carbon has been co-implanted to phosphorus at low temperature (−100 °C) in silicon. As compared to a room temperature carbon implant, phosphorus activation is increased due to the suppression of extended defects. The unusual carbon depleted region observed in both secondary ion mass spectroscopy and atom probe tomography annealed profiles has been explained and modeled using an interstitialcy diffusion barrier of 0.6 eV. Carbon clusters have been interpreted as being composed of several immobile dimers carbon/self-interstitial, in agreement with the stoichiometry of the SiC phase. From the model presented here, an adequate temperature window (>750 °C) has been found regarding self-interstitials trapping by carbon. [ABSTRACT FROM AUTHOR]

The binary alloy of titanium-tungsten (TiW) is an established diffusion barrier in high-power semiconductor devices, owing to its ability to suppress the diffusion of copper from the metallization scheme into the surrounding silicon substructure. However, little is known about the response of TiW to high-temperature events or its behavior when exposed to air. Here, a combined soft and hard x-ray photoelectron spectroscopy (XPS) characterization approach is used to study the influence of post-deposition annealing and titanium concentration on the oxidation behavior of a 300 nm-thick TiW film. The combination of both XPS techniques allows for the assessment of the chemical state and elemental composition across the surface and bulk of the TiW layer. The findings show that in response to high-temperature annealing, titanium segregates out of the mixed metal system and upwardly migrates, accumulating at the TiW/air interface. Titanium shows remarkably rapid diffusion under relatively short annealing timescales, and the extent of titanium surface enrichment is increased through longer annealing periods or by increasing the bulk titanium concentration. Surface titanium enrichment enhances the extent of oxidation both at the surface and in the bulk of the alloy due to the strong gettering ability of titanium. Quantification of the soft x-ray photoelectron spectra highlights the formation of three tungsten oxidation environments, attributed to WO 2 , WO 3 , and a WO 3 oxide coordinated with a titanium environment. This combinatorial characterization approach provides valuable insights into the thermal and oxidation stability of TiW alloys from two depth perspectives, aiding the development of future device technologies. [ABSTRACT FROM AUTHOR]

Magnesium-ion batteries (MIBs) are expected to be an alternative to lithium-ion batteries due to the lower cost and immanent safety of Mg. Presently, the major difficulty in breaking through MIBs technology is the lack of desirable anode materials. Based on first-principles calculations, we predict a two-dimensional material named the Be2B monolayer as an excellent anode material. The structural stability is confirmed by superior cohesive energy, positive phonon modes, excellent thermal stability, and strong mechanical stability. Afterward, we explore the performance of the Be2B monolayer as the anode material for MIBs. It exhibits stable Mg atom adsorption with an energy of −0.7 eV, low diffusion barrier (0.1 eV), ultra-high specific capacity (7436 mA h g−1), tiny lattice expansion (0.3%), and low average open-circuit voltage (0.29 V). Thereby, the above-mentioned intriguing findings suggest that the Be2B monolayer can act as a promising anode material for high performance MIBs. [ABSTRACT FROM AUTHOR]

The implementation of reflective p-type Ohmic contact is an effective way to solve current crowding and improve the optoelectronic performance of flip-chip light-emitting diodes (FCLEDs). Here, we investigate the effects of annealing temperature, annealing time, and N2 flow rate on the formation for Ag/p-GaN Ohmic contact and determine the optimal annealing process parameters. After inserting an indium-tin oxide layer between Ag and p-GaN, the specific contact resistance decreases from 6.66 × 10−3 to 1.86 × 10−3 Ω cm2. In addition, we discover the appearance of a "black line" around the edges of the chips after high-temperature annealing. Finite element analysis and experiments show that the "black line" is related to Ag agglomeration under high temperatures due to stress concentration at the edges of the chips. A strategy for manipulating the stress concentration by adjusting the thickness of the TiW diffusion barrier layer is proposed based on insight obtained by modeling the stress distribution at the edge of the chips. The electrical properties of the fabricated FCLEDs show that the proposed stress manipulation strategy solves the problem of "black line" effectively and maintains the performance of the chips well. [ABSTRACT FROM AUTHOR]

Newly synthesized nanocars have shown great potential to transport molecular payloads. Since wheels of nanocars dominate their motion, the study of the wheels helps us to design a suitable surface for them. We investigated C60 thermal diffusion on the hexagonal boron-nitride (h-BN) monolayer as the wheel of nanocars. We calculated C60 potential energy variation during the translational and rotational motions at different points on the substrate. The study of the energy barriers and diffusion coefficients of the molecule at different temperatures indicated three noticeable changes in the C60 motion regime. C60 starts to slide on the surface at 30 K–40 K, slides freely on the boron-nitride monolayer at 100 K–150 K, and shows rolling motions at temperatures higher than 500 K. The anomaly parameter of the motion reveals that C60 has a diffusive motion on the boron-nitride substrate at low temperatures and experiences superdiffusion with Levy flight motions at higher temperatures. A comparison of the fullerene motion on the boron-nitride and graphene surfaces demonstrated that the analogous structure of the graphene and hexagonal boron-nitride led to similar characteristics such as anomaly parameters and the temperatures at which the motion regime changes. The results of this study empower us to predict that fullerene prefers to move on boron-nitride sections on a hybrid substrate composed of graphene and boron-nitride. This property can be utilized to design pathways or regions on a surface to steer or trap the C60 or other molecular machines, which is a step toward directional transportation at the molecular scale. [ABSTRACT FROM AUTHOR]

Nanomultilayers are complex architectures of materials stacked in sequence with layer thicknesses in the nanometer range. Their application in microelectronics is challenged by their thermal stability, conductivity, and interface reactivity, which can compromise their performance and usability. By using different materials as thermal barriers and by changing their thickness, it is possible to manipulate interfacial effects on thermal transport. In this work, we report on the thermal conductivity of Cu/W, Cu/Ta, and Cu/TaN sputter deposited nanomultilayers with different thicknesses. The resistive interfacial effects are rationalized and discussed also in relation to the structural transformation into a nano-composite upon high-temperature annealing. [ABSTRACT FROM AUTHOR]

The effects of seven alloying elements (Co, Cr, Mo, Re, Ru, Ta, and W) on the Ni-vacancy diffusion behavior and the rupture strength of γ-Ni/γ′-Ni3Al interfaces are studied using density functional theory calculations. Our results reveal that all seven solutes prefer to occupy Al sites close to or Ni sites far from the interface. These solutes except for Co could significantly increase the barrier of Ni-vacancy diffusion within the γ/γ′ interface region. The retarding effects are similar when solutes are located at their favored Al and Ni sites, which follows the sequence of Ta > W > Mo > Re > Ru > Cr > Co. Besides, it is found that the presence of solute atoms could always increase the rupture strength of their neighboring interface but reduce that of their next neighboring interface. The best strengthening effects on the neighboring interface are achieved by Re and W. In terms of the entire interface region, alloying at the favored Al site brings a better strengthening effect than that at the favored Ni site. The charge density difference analysis demonstrates that the charge accumulation level at the interface explains the variable strengthening effects among different alloying elements. [ABSTRACT FROM AUTHOR]

The quantitative role of entropy in the surface diffusion of molecules with many degrees of freedom is still not well understood. Here, we quantify entropic diffusion barriers as well as attempt frequencies by performing a systematic decomposition of the Arrhenius equation for single oligophenyl molecules of various lengths (two to six phenyl rings and benzene as the reference) on an amorphous silica surface using extensive molecular dynamics simulations. Attempt frequencies evaluated from velocity auto-correlation functions are found close to kBT/h, the frequency factor of transition state theory. Importantly, we find large positive entropy contributions to the free energy barrier of diffusion up to 55%, increasing with molecular length with 4.1 kJ/mol/phenyl ring. The entropic barrier is about 40%–60% of the entropy of the molecule surface adsorption free energy, revealing that at the transition states, the molecules can liberate a major part of their conformational states, increasing with length. The substantial role of the internal degrees of freedom for the diffusive dynamics is explicitly demonstrated by studying internally constrained, "rigid" version of the molecules. Finally, we discuss also rotational diffusion and the role of surface vibrations. Our results affirm that it is essential for quantitative studies and interpretation of surface diffusion of complex molecules to consider internal entropic effects. [ABSTRACT FROM AUTHOR]

Ta/MnN/CoFeB systems show high exchange bias of about 1800 Oe at room temperature; however, their thermal stability is limited by nitrogen diffusion that occurs during annealing processes [Quarterman et al., Phys. Rev. Mater. 3, 064413 (2019) and Dunz et al., AIP Adv. 8, 056304 (2018)]. In this study, we investigate the consequences of nitrogen diffusion in Ta/MnN/CoFeB exchange bias stacks in dependence on the Ta buffer layer thickness. Furthermore, we test the effects of introducing a TaN x layer between MnN and Ta as a diffusion barrier. Our findings show that the Ta buffer layer plays a decisive role in determining the exchange bias in the Ta/MnN/CoFeB system. It acts as a crystallographic seed layer for better growth of MnN and as a nitrogen sink during the annealing process. We show that both of these functions are crucial for the outcome of high exchange bias. Additionally, our results reveal that the measures decreasing nitrogen diffusion, even though being beneficial in terms of thermal stability, mostly lead to decreased crystallinity and thus weaker exchange bias. [ABSTRACT FROM AUTHOR]

High temperature creep deformation of hcp-Mg alloys is dominated by dislocation climb driven by out-of-plane (OOP) vacancy migration. Past experiments and atomistic simulations have indicated that Zn addition reduces vacancy migration tendencies and improves creep resistance. Here, we have compared in-plane (IP) and out-of-plane (OOP) vacancy migration mechanisms in binary Mg–X (Ca, Y, and Gd) and ternary Mg–X (Ca, Y, and Gd)–Zn alloys using density functional theory based first principles computations. Irrespective of Zn addition, the migration barrier for OOP diffusion was consistently higher than IP in our prototype binary and ternary alloys. The presence of Zn in ternary systems, however, substantially increases the OOP activation barrier relative to binary alloys. The higher OOP barrier in Mg–X–Zn was attributed to favorable local relaxation, enhanced charge localization, higher interplanar bond stiffness, and greater s orbital electron occupancy in the peak saddle state. Combined, these factors restrict non-conservative dislocation climb by impeding out-of-plane vacancy movement and improve the creep resistance of ternary Mg–X (Ca, Y, and Gd)–Zn alloys. [ABSTRACT FROM AUTHOR]

Self-guided molecular/Langevin dynamics (SGMD/SGLD) simulation methods were developed to enhance conformational sampling through promoting low frequency motion of molecular systems and have been successfully applied in many simulation studies. Quantitative understanding of conformational distribution in SGLD has been achieved by separating microscopic properties according to frequency. However, a missing link between the guiding factors and conformational distributions makes it highly empirical and system dependent when choosing the values of the guiding parameters. Based on the understanding that molecular interactions are the source of energy barriers and diffusion friction, this work reformulates the equation of the low frequency motion to resemble Langevin dynamics. This reformulation leads to new forms of guiding forces and establishes a relation between the guiding factors and conformational distributions. We call simulations with these new guiding forces the generalized self-guided molecular/Langevin dynamics (SGMDg/SGLDg). In addition, we present a new way to calculate low frequency properties and an efficient algorithm to implement SGMDg/SGLDg that minimizes memory usage and inter-processor communication. Through example simulations with a skewed double well system, an argon fluid, and a cryo-EM map flexible fitting case, we demonstrate the guiding effects on conformational distributions and conformational searching. [ABSTRACT FROM AUTHOR]

As the challenges in continued scaling of the integrated circuit technology escalate every generation, there is an urgent need to find viable solutions for both the front-end-of-line (transistors) and the back-end-of-line (interconnects). For the interconnect technology, it is crucial to replace the conventional barrier and liner with much thinner alternatives so that the current driving capability of the interconnects can be maintained or even improved. Due to the inherent atomically thin body thicknesses, 2D materials have recently been proposed and explored as Cu diffusion barrier alternatives. In this Perspective article, a variety of 2D materials that have been studied, ranging from graphene, h-BN, MoS2, WSe2 to TaS2, will be reviewed. Their potentials will be evaluated based on several criteria, including fundamental material properties as well as the feasibility for technology integration. Using TaS2 as an example, we demonstrate a large set of promising properties and point out that there remain challenges in the integration aspects with a few possible solutions waiting for validation. Applications of 2D materials for other functions in Cu interconnects and for different metal types will also be introduced, including electromigration, cobalt interconnects, and radio-frequency transmission lines. [ABSTRACT FROM AUTHOR]

The major challenge in the application of Cu2S, as a solar absorber for photovoltaic, is its excessive Cu-vacancy formation tendency within the crystal structure that makes it a degenerate semiconductor. A recent study on Ag alloyed Cu2S acanthite phase has shown a reduced Cu-vacancy formation and a high Cu diffusion barrier. Though low chalcocite is the experimentally known ground state phase at room temperature, its low crystallinity makes it computationally expensive for complex doping modeling. In this work, we first establish the structural correspondence between a newly predicted acanthite and experimentally known low chalcocite phases of Cu2S. This study shows that the acanthite crystal structure of Cu2S can be used to model complex doping in the low chalcocite. The simulated pair distribution functions and diffusions of Cu at room temperature in acanthite and low chalcocite phases of Cu2S show that they have similar structural behavior. Pristine band structures and density of state plots of these two phases also show similarity. Next, we report density functional theory based first-principles investigations of Cu2−xSnxS systems for x = 0 to 0.31 in the acanthite phase for thermodynamic, electronic, and optical properties. We have found that Sn doping coupled with Cu vacancies creates charge-neutral defects and results in higher photoabsorption in the visible light spectra. It was found from these detailed studies that a low concentration of Sn doping is preferable. Then, Sn doping and Cu-vacancy related defects in low chalcocite Cu2S are also studied. Ab initio molecular dynamics simulations show that these compound defects in Cu2S do not negatively affect Cu diffusion inside the crystal. We propose a possible route to synthesize Sn doped acanthite like Cu2S. [ABSTRACT FROM AUTHOR]

Yttria-stabilized zirconia (YSZ) is an important material with wide industrial applications particularly for its good conductivity in oxygen anion transportation. The conductivity is known to be sensitive to Y concentration: 8 mol. % YSZ (8YSZ) achieves the best performance, which, however, degrades remarkably under ∼1000 °C working conditions. Here, using the recently developed SSW-NN method, stochastic surface walking global optimization based on global neural network potential (G-NN), we establish the first ternary Y–Zr–O G-NN potential by fitting 28 803 first principles dataset screened from more than 107 global potential energy surface (PES) data and explore exhaustively the global PES of YSZ at different Y concentrations. Rich information on the thermodynamics and the anion diffusion kinetics of YSZ is, thus, gleaned, which helps resolve the long-standing puzzles on the stability and conductivity of the 8YSZ. We demonstrate that (i) 8YSZ is the cubic phase YSZ with the lowest possible Y concentrations. It is thermodynamically unstable, tending to segregate into the monoclinic phase of 6.7YSZ and the cubic phase of 20YSZ. (ii) The O anion diffusion in YSZ is mediated by O vacancy sites and moves along the ⟨100⟩ direction. In 8YSZ and 10YSZ, despite different Y concentrations, their anion diffusion barriers are similar, ∼ 1 eV, but in 8YSZ, the O diffusion distance is much longer due to the lack of O vacancy aggregation along the ⟨112⟩ direction. Our results illustrate the power of G-NN potential in solving challenging problems in material science, especially those requiring a deep knowledge on the complex PES. [ABSTRACT FROM AUTHOR]

As a wide bandgap semiconductor, SiC holds great importance for high temperature and high power devices. It is known that the intrinsic defects play key roles in determining the overall electronic properties of semiconductors; however, a comprehensive understanding of the intrinsic defect properties in the prototype 4H-SiC is still lacking. In this study, we have systematically investigated the electronic properties and kinetic behaviors of intrinsic point defects and defect complexes in 4H-SiC using advanced hybrid functional calculations. Our results show that all the point defects in 4H-SiC have relatively high formation energies, i.e., low defect concentrations even at high growth temperatures. Interestingly, it is found that the migration barriers are very high for vacancies (>3 eV) but relatively low for interstitial defects (∼1 eV) in SiC. Meanwhile, the diffusion energy barriers of defects strongly depend on their charge states due to the charge-state-dependent local environments. Furthermore, we find that VSi in SiC, a key defect for quantum spin manipulation, is unstable compared to the spin-unpolarized VC–CSi complex in terms of the total energy (under p-type conditions). Fortunately, the transformation barrier from VSi to VC–CSi is as high as 4 eV, which indicates that VSi could be stable at room (or not very high) temperature. [ABSTRACT FROM AUTHOR]

Transition metal perovskite oxide SrMoO 3 with a Mo 4 + 4d 2 electronic configuration exhibits a room-temperature resistivity of 5.1 μ Ω cm in a single-crystal form and, therefore, is considered a prominent conducting electrode material for all-oxide microelectronic devices. Stabilization of the unfavorable Mo 4 + valence state in SrMoO 3 thin films necessitates reductive growth conditions that are often incompatible with a highly oxidative environment necessary to grow epitaxial heterostructures with fully oxygenated functional layers (e.g., tunable dielectric Ba x Sr 1 − x TiO 3). Interestingly, only a few unit cells of the perovskite titanate capping layers SrTiO 3 , BaTiO 3 , and Ba 0.5 Sr 0.5 TiO 3 act as an efficient oxygen barrier and minimize SrMoO 3 oxidation into electrically insulating SrMoO 4 in the broad range of the thin-film growth parameters. The Mo valence state in SrMoO 3 , determined by x-ray photoelectron spectroscopy, is used to analyze oxygen diffusion through the capping layers. The lowest level of oxygen diffusion is observed in Ba 0.5 Sr 0.5 TiO 3. A Ba 0.5 Sr 0.5 TiO 3 film with a thickness of only 6 unit cells preserves the Mo 4 + oxidation state in the SrMoO 3 underlayer up to the oxygen partial pressure of 8 mTorr at the temperature of 630 ° C. Results, therefore, indicate that SrMoO 3 films covered with atomically thin Ba 0.5 Sr 0.5 TiO 3 remain conducting in an oxygen environment and can be integrated into all-oxide thin-film heterostructures with other functional materials. [ABSTRACT FROM AUTHOR]

Finite element analysis software was used to model and visualize two p-n junction models: one with a single threading dislocation (TD) and a control model without a dislocation. TDs are modeled as a Gaussian distribution of trap states with an FWHM of 5 nm localized around the r = 0 line in a cylindrical coordination such that the linear trap state density was 1 trap/c-translation; this model allows the cylindrical symmetry of the c-plane GaN crystal orientation to be utilized to avoid more computationally intensive 3D models. It was discovered that the interaction of the charged dislocation region with the p-n junction had many notable effects. At zero bias, it was observed that the depletion region width (using the Depletion Approximation) and the maximum electric field were markedly reduced near the dislocation line. More significantly, an asymmetric reduction in the diffusion barrier for electrons (V bi eff = 3.03 eV) and holes (V bi eff = 0.81 eV) was observed due to the asymmetric nature of the dislocation band bending related to the doping. The asymmetric reductions in diffusion barriers persisted into V A = 2.4 V leakage case where asymmetric current profiles for electrons and holes were also observed. Lastly, the diffusion barrier reduction resulted in an additional Shockley-Read-Hall nonradiative recombination leakage caused by a high np-product and trap state density near the intersection of the dislocation with the junction. [ABSTRACT FROM AUTHOR]

Sintering is one of the main causes of degradation of nanocatalysts. With a view to studying the process of sintering, and its relative likelihood across elements, we have used ab initio density functional theory to compute the pathways and energy barriers Ed for the diffusion of small clusters Ptn on MgO(001), n = 1–4. We compare with the corresponding results for Aun, Agn, and Pdn. In general, diffusion barriers, but also sintering energies, are highest for Pt, resulting in opposing trends from kinetics and thermodynamics. We find smooth and positive correlations between Ed and Eb, Eb and Ecoh, Ecoh and Tm, and thus, between Ed and Tm, where Eb is the binding energy of the cluster on MgO, and Ecoh and Tm are the cohesive energy and melting temperature, respectively, of the corresponding bulk metal. These trends are present for diffusion of the monomers, trimers, and tetramers, but not the dimers; this can be explained by the topography of the energy landscape separating the global minimum from the transition state. The temperature T0 at which metal clusters on a given support become mobile is given by α + βTm, where α and β are constants that depend on the support. We also present similar results for self-diffusion of monomers of the four metals on the (111) surfaces. Such scaling relations could be used to rapidly estimate diffusion barriers, and hence the growth and sintering behavior, of potential catalytic metal clusters. [ABSTRACT FROM AUTHOR]

The efficiency of thermoelectric devices depends on phase stability of layers constituting the device. TaN and TaN-Ta-TaN thin films, 900 nm thick, were investigated as diffusion barriers for the CeFe4Sb12 thermoelectric substrate in contact with the Cu electrode. It is shown that Sb diffuses through the TaN layer when the sample is heated above 400 °C. Multilayer TaN-Ta-TaN acts as the diffusion barrier for Sb and is efficient up to 500 °C. When diffusion of Sb occurs above 400 °C for TaN and above 500 °C for TaN-Ta-TaN, the formation of FeSb2 and Cu2Sb precipitates was identified by XRD and TEM/energy dispersive X-ray spectroscopy. [ABSTRACT FROM AUTHOR]

In this work, the feasibility of a monolayer Be2C as the anode material for lithium-ion battery (LiB) was investigated using the density functional theory. Our study reveals that the adsorption of Li atoms changes the electronic conductivity of a monolayer Be2C from semiconducting to metallic. This resulted in a low Li diffusion barrier of 0.11 eV, which is highly needed for the fast charge and discharge processes of the LiB. Additionally, the predicted open-circuit voltage was 0.33 V, and the calculated maximum theoretical capacity was impressively high (1785 mAh/g). Our findings suggest that the monolayer Be2C is a promising anode material for high-performance LiB. [ABSTRACT FROM AUTHOR]

The atomic-scale mechanism of self-diffusion on coinage metal surfaces has been investigated by density functional theory calculations before. However, the detailed role of the co-adsorbed anions and of the electrochemical interface is not yet fully understood. We present diffusion paths of a Au adatom on c(2 × 2)-Cl and c ( 2 × 2 2 ) R 4 5 ◦ -Cl Au(001) surfaces. In the case of the fully Cl covered Au(001) surfaces, the diffusion energy barriers are ≥0.44 eV. In the presence of a neighboring Cl vacancy, the diffusion barriers are drastically reduced to about half of the value for the fully Cl covered surface. Thus, Au self-diffusion is promoted by Cl vacancies. A first estimate for the effect of water on the diffusion energy barrier of the Cl vacancy is derived by calculating the interaction of configurations along the diffusion path with a water layer. [ABSTRACT FROM AUTHOR]