Search

Hydrothermal deposition is emerging as a highly potential route for antimony-based solar cells, in which the Sb2(S,Se)3 is typically in situ grown on a common toxic CdS buffer layer. The narrow band gap of CdS causes a considerable absorption in the short-wavelength region and then lowers the current density of the device. Herein, TiO2 is first evaluated as an alternative Cd-free buffer layer for hydrothermally derived Sb2S3 solar cells. But it suffers from a severely inhomogeneous Sb2S3 coverage, which is effectively eliminated by inserting a Zn(O,S) layer. The surface atom of sulfur in Zn(O,S) uniquely provides a chemical bridge to enable the quasi-epitaxial deposition of Sb2S3 thin film, confirming by both morphology and binding energy analysis using DFT. Then the results of the first-principles calculations also show that Zn(O,S)/Sb2S3 has a more stable structure than TiO2/Sb2S3. The resultant perfect Zn(O,S)/Sb2S3 junction, with a suitable band alignment and excellent interface contact, delivers a remarkably enhanced JSC and VOC for Sb2S3 solar cells. The device efficiency with the TiO2/Zn(O,S) buffer layer boosts from 0.54% to 3.70% compared with the counterpart of TiO2, which has a champion efficiency of Cd-free Sb2S3 solar cells with a structure of ITO/TiO2/Zn(O,S)/Sb2S3/Carbon/Ag by in situ hydrothermal deposition. This work provides a guideline for the hydrothermal deposition of antimony-based films upon a nontoxic buffer layer.

The modified Cam-clay model has been widely adopted as the theoretical framework for constitutive modelling of clays. However, there is so far no such model for sands on the basis of which further development can be carried out. Based on the main differences in the behaviours exhibited during isotropic compression and shear processes between sands and clays, a basic constitutive model for sands is proposed by introducing the compressive hardening parameter $$p_{{\text{s}}}$$ and the critical state parameter $$\chi$$ into the formulations of normal compression line and elliptic yield surface of the modified Cam-clay model respectively. When the new compressive hardening parameter and critical state parameter both equal 0, the normal compression line and yield surface of the proposed model for sands can degrade into the corresponding ones of the modified Cam-clay model for clays. The comparison between test data and the model prediction indicates that the proposed model can predict the stress–strain relationship of normally compressed sands (i.e. the loosest sands without structure) well. The proposed model can be considered as the basic framework for further research on constitutive modelling of sands due to its clearly defined assumption, simple structure and good capability in model prediction.

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.

Based on density functional theory (DFT), the effects of scandium (Sc) doping and oxygen vacancy (VO) on the electronic states and optical properties of monoclinic BiVO4 (m-BiVO4) are investigated. The generalized gradient approximation plus U (GGA+U) method is adopted during the calculation of the electronic properties to compensate for the limitations of the DFT method. The ideal m-BiVO4 has a direct band gap of 2.400 eV, and if Bi in m-BiVO4 is substituted by Sc (subSc-Bi), the direct band gap will be reduced to 2.393 eV. However, if V is replaced by Sc (subSc-V) as well as oxygen vacancy induced (subSc–V+VO), the band gap will become indirect with values of 1.913 and 2.198 eV, respectively. The reduction capability is in the sequence of subSc–Bi > ideal > subSc–V+VO > subSc–V, while the oxidation capability is in the order of ideal > subSc–Bi > subSc–V+VO > subSc–V. The ε1(0) of the ideal, subSc–Bi, subSc–V, and subSc–V+VO defective m-BiVO4 are 8.290, 8.293, 12.791, and 8.285, respectively. The optical absorptions of ideal and subSc–Bi m-BiVO4 show anisotropy and they are nearly independent of the defect concentration. SubSc–V m-BiVO4 exhibits stronger absorption than the other three semiconductors. The absorptions of subSc–V+VO m-BiVO4 vary widely with the defect concentrations, where 3.906% defect concentration of m-BiVO4 has the strongest absorption. The estimated optical band gaps [Formula: see text] are smaller than Eg for ideal and defective m-BiVO4.

Production of hydrogen fuel from water splitting driven by solar energy is an effective technique to overcome the energy crisis and environmental problems in coming decades. To explore low cost and efficient photocatalysts is highly desired. In this work, we study the electronic, optical and photocatalytic properties of MoSSe/BSe (Model-1 and Model-2) vdW heterostructures by PBE and HSE06 functionals using first-principle calculations. The stabilities of these heterostructures are confirmed through phonon spectra and ab initio molecular dynamic simulations. The Model-1 and Model-2 heterostructures have indirect band gaps of 1.95 and 1.54 eV respectively by HSE06 hybrid functional. Interestingly, the transition from indirect to direct band gap occurs in Model-1 after including spin-orbit coupling effect. Remarkably, the high carrier mobilities are quantitatively explored by means of deformation potential theory. Furthermore, the transition from type-I to type-II band alignment happens at compressive strain in both Model-1 and Model-2, which effectively slows down the recombination of electron-hole pairs. Compared to the isolated monolayers, the MoSSe/BSe (Model-1 and Model-2) heterostructures harvest maximum portion of visible spectrum, revealing the outstanding paybacks of high efficiency utilization of solar spectrum. Most intriguingly, the band edges of MoSSe/BSe vdW heterostructures meet the redox potential requirements for water splitting. Our results will be valuable for easing the investigation and applications of MoSSe/BSe heterostructures for optoelectronics and photocatalytic water splitting.

The preparation of metal oxide nano materials with higher magnetization and improved coercivity is crucial for microwave absorber, radar, and antenna applications. Therefore, M-type hexagonal ferrite samples with the composition of Ba1-xCaxFe11.4Al0.6O19 (x = 0, 0.33, 0.66 and 1.0) are prepared by the sol-gel auto-combustion approach. X-ray diffraction (XRD) confirms the M-type hexagonal phase of the prepared samples, whereas scanning electron microscopy (SEM) explains the morphology, agglomerations, and grain size of the synthesized nanoparticles (NPs). The measured grain size of prepared NPs is in the range of 0.19 to 0.098 μ m. Fourier transform infrared (FTIR) confirms that the hexagonal phase formation and obtained force constant is in 649.11 cm−1 to 760.46 cm−1 range. The UV–Vis spectroscopy explains the semiconducting nature of the prepared hexa-ferrite samples. The magnetic analysis such as saturation magnetization (Ms) and remanence (Mr) of the prepared M-type hexagonal ferrite NPs increases from 46.652 to 50.363 emu/g and 18.724–23.745 emu/g, respectively. The coercivity of the prepared M-type hexagonal ferrite is in the range of 633.245–1633.236 Oe. The temperature dependent DC conductivity ( σ DC ) of the M-type hexagonal ferrite NPs is evaluated from room temperature (273 K) to 743 K temperature range and increasing trend in σ DC has observed with the rise of temperature.

The effects of −8–8% in-plane uniaxial and biaxial strains on the electronic and photocatalytic activity of tungsten disulfide/blue phosphene (WS2/BlueP) are investigated within the framework of first-principles calculations. The most energetically stable configuration of WS2/BlueP exhibits type I band alignment with a direct band gap of 1.779 eV. Compared with WS2 and BlueP, WS2/BlueP has the strongest absorption in the entire visible light region with a red-shifted absorption edge. The in-plane −8–8% uniaxial and biaxial strains cause elastic deformation of the heterostructures. The strains can affect the band gap, band edge arrangement, band type (type-I, type-II, Z-scheme) and electron transition type (direct, indirect) of WS2/BlueP. The −2% uniaxial (or biaxial) strain can engineer the band gap to reach the maximum and achieve full water decomposition. At pH = 0, only the −2% and −4% uniaxial and −2% biaxial strained WS2/BlueP (Z-scheme) heterostructures are thermodynamically feasible, while at pH = 7, all the strained heterostructures are viable for photocatalytic water decomposition. The −2% uniaxial and biaxial strained WS2/BlueP heterostructures at pH = 0 and pH = 7 are proved to be potential candidates for achieving full water decomposition. The lower potential determining step, higher electro-chemical driving forces and lower effective mass of carriers can promote the transition performance and improve the photocatalytic efficiency. Therefore, the in-plane uniaxial and biaxial strains can effectively adjust the electronic and photocatalytic performances of the heterostructures.

The construction of anode materials for sodium-ion batteries (SIBs) and potassium-ion batteries (PIBs) with a high energy and a long lifespan is significant and still challenging. Here, sulfur-defective vanadium sulfide/carbon fiber composites (D-V5S8/CNFs) are designed and fabricated by a facile electrospinning method, followed by sulfuration treatment. The unique architecture, in which V5S8 nanoparticles are confined inside the carbon fiber, provides a short-range channel and abundant adsorption sites for ion storage. Moreover, enlarged interlayer spacings could also alleviate the volume changes, and offer small vdW interactions and ionic diffusion resistance to store more Na and K ions reversibly and simultaneously. The DFT calculations further demonstrate that sulfur defects can effectively facilitate the adsorption behavior of Na+ and K+ and offer low energy barriers for ion intercalation. Taking advantage of the functional integration of these merits, the D-V5S8/CNF anode exhibits excellent storage performance and long-term cycling stability. It reveals a high capacity of 462 mA h g−1 at a current density of 0.2 A g−1 in SIBs, while it is 350 mA h g−1 at 0.1 A g−1 in PIBs, as well as admirable long-term cycling characteristics (190 mA h g−1/17 000 cycles/5 A g−1 for SIBs and 165 mA h g−1/3000 cycles/1 A g−1 for PIBs). Practically, full SIBs upon pairing with a Na3V2(PO4)3 cathode also exhibit superior performance.

To investigate the influence of a rapid water drawdown (RWD) on the seismic response characteristics of reservoir rock slopes, numerical dynamic analyses and shaking table tests are conducted on a rock slope containing discontinuities under a RWD using time–frequency analysis from the perspective of spectral and energy propagation characteristics. The results show that a RWD has a magnification effect on the seismic response of a surface slope, which is mainly manifested as the RWD causing the seismic energy of the surface slope to increase significantly. The RWD has a magnification effect on the Fourier spectrum amplitude of the low-order natural frequency band. A time–frequency domain analysis shows that the RWD has an influence on the characteristics of the seismic Hilbert energy spectrum (HES) in the low-frequency band of the surface slope and magnifies the amplitude of the marginal spectrum (MS) in the high-frequency band. In addition, the applicability of the Fourier spectrum, HES and MS in analysing the relationship between the RWD and the slope dynamic response is discussed. An analysis of the seismic HES shows that the RWD has a major impact on the overall dynamic response of the surface slope, while the RWD has a significant impact on the local dynamic response of the surface slope based on the Fourier spectrum and the MS. The influence mechanism of the RWD on the HES and MS of the slope is also discussed. Moreover, the influence of a RWD on the development process of seismic damage to the slope is clarified using an energy-based method.

A constrained back propagation neural network (C-BPNN) model for standard penetration test based soil liquefaction assessment with global applicability is developed, incorporating existing knowledge for liquefaction triggering mechanism and empirical relationships. For its development and validation, a comprehensive liquefaction data set is compiled, covering more than 600 liquefaction sites from 36 earthquakes in 10 countries over 50 years with 13 complete information entries. The C-BPNN model design procedure for liquefaction assessment is established by considering appropriate constraints, input data selection, and computation and calibration procedures. Existing empirical relationships for overburden correction and fines content adjustment are shown to be able to improve the prediction success rate of the neural network model, and are thus adopted as constraints for the C-BPNN model. The effectiveness of the C-BPNN method is validated using the liquefaction data set and compared with that of several liquefaction assessment methods currently adopted in engineering practice. The C-BPNN liquefaction model is shown to have improved prediction accuracy and high global adaptability.

The shaft capacity of piles is essentially the shear strength response of soil–structure interfaces. The design of piles requires sound knowledge of the three-dimensional (3D) interface behavior under constant normal stiffness (CNS) condition, which has seldom been addressed. In this research, a series of 3D tests of a gravel–steel interface were conducted in two-way circular, cross and beeline cyclic shear paths at different normal stiffness using a large-scale direct shear apparatus. The 3D behavior and constitutive rules of the interface under CNS condition and the influence of normal stiffness were explored in detail. Test results indicate that the normal stiffness remarkably affects the magnitude of normal displacement, normal stress, shear stress, initial shear modulus and degradation of cyclic shear strength. Increased normal stiffness leads to accelerated reduction in the normal stress and therefore accelerated degradation of cyclic shear strength. The variation of normal stress results in “induced aeolotropy” in the shear strength, while it has no impact on the inherent isotropy of strength coefficient. The shaft capacity of the piles degrades slowly and might be lost incompletely if the surrounding soil is relatively hard and the normal stiffness is sufficiently small. By contrast, the normal stiffness is of poor significance in the relationship pattern between performance parameters, in addition to the friction angle of the interface. The resultant stress ratio versus resultant tangential displacement response presents perfect consistency characteristics and can be described using a hyperbola model, independent of normal stiffness and shear path, thereby considerably simplifying the 3D constitutive description of the interface under CNS condition.

Fabric anisotropy has a significant influence on the mechanical behavior of sand. An anisotropic plasticity model incorporating fabric evolution is formulated in this study. Information on the overall stress–strain relationship and micromechanical fabric states from DEM numerical tests is used in the development of the constitutive model, overcoming the difficulties of fabric measurement in physical tests. The framework of the model and its formulations for fabric evolution, plasticity, and dilatancy enables it to capture the strength, shear modulus, and dilatancy of sand under both monotonic and cyclic loading. The model is validated against DEM numerical tests and physical laboratory tests on samples with different initial fabric, showing good agreement between the simulation and test results for the anisotropic stress–strain behavior of sand. The use of DEM test data also allows for the validation of the model on the micromechanical fabric level, showing that the model can reproduce the fabric evolution and its influence on key constitutive features reasonably well. The model is further applied to analyze the liquefaction behavior of sand, exhibiting the significant influence of fabric anisotropy on both liquefaction resistance and postliquefaction shear deformation.

Objective To investigate the effect of mTORC1/2 inhibitor AZD2014 induced autophagy on cell proliferation in HCCLM3 cell lines in vitro. Methods HCCLM3 cells were cultured in the presence or absence of AZD2014 (100 nmol/L) or rapamycin (100 nmol/L) or 3-methyladenine (10 nmol/L). To detect autophagy vacuoles, HCCLM3 cells were divided into the control group, rapamycin group, AZD2014 group, control+3-MA group, rapamycin+3-MA group, and AZD2014+3-MA group, and auto-fluorescent dye monodansylcadaverine (MDC) was used to monitor autophagy vacuoles. To semi-quantify the expression of autophagy-related proteins, HCCLM3 cells were divided into the control group, rapamycin group, and AZD2014 group, and Western blotting analysis was carried out to detect the expression of autophagy-related proteins, LC3B-II and Beclin-1. To evaluate the effect of autophagy induced by AZD2014 on cell proliferation, HCCLM3 cells were divided into the control group, 3-MA group, AZD2014 group, and AZD2014+3-MA group, Cell Counting Kit-8 was used. Results AZD2014-treated HCC cells showed an increase in the number of MDC-labeled vacuoles as well as in their size. AZD2014 treatment increased the levels of LC3B-Ⅱ and Beclin-1 (P

Fabric, expressed by means of an evolving deviatoric fabric tensor F, plays a very important role in the anisotropic mechanical response of granular materials. The Anisotropic Critical State Theory (ACST) addresses fabric anisotropy by rendering dilatancy a function of F, in addition to other state variables. In this paper, 3D DEM is used to guide the specific grain-level definition of F, the formulation of its continuum evolution equation and its effect on anisotropic dilatancy within ACST. DEM provides stress-ratio and shear strain variations as input for ACST analytical calculations of evolving fabric tensor and dilatancy, which are then favourably compared with totally independent direct measurements of these quantities by DEM. Dilatancy is shown to be strongly affected by the contact normal-based fabric tensor Fc, whose evolution is best described by a continuum equation within ACST that includes dilatancy and a quantity related to particle orientation-based fabric tensor Fp. The aforementioned favourable comparison of the results for fabric tensor and dilatancy obtained independently by ACST and DEM, confirms the validity of the core framework of ACST irrespective of any constitutive model that addresses the deviatoric stress-strain relations.

The structural, electronic, magnetic, thermodynamic, and mechanical properties of the hypothetical quaternary Heusler alloys (QHAs) TiHfIrZ (Z = Al, Ga, In) have been investigated by first-principles calculations within generalized gradient approximation (GGA) method. Since the QHAs TiHfIrZ (Z = Al, Ga, In) are not studied experimentally and theoretically so far, we first research that the most stable configurations of the QHAs TiHfIrZ (Z = Al, Ga, In) are all Y-type (I) in ferromagnetic (FM) phase. The large absolute values of both negative formation energy and positive cohesion energy verify the thermodynamic stabilities of the QHAs TiHfIrZ (Z = Al, Ga, In). The higher than the room-temperature Curie temperatures TC, as large as 2 μB/f.u total magnetic moments per formula unit and the half-metallic (HM) characters, indicate the QHAs TiHfIrZ (Z = Al, Ga, In) can be used in the magnetoelectronics and spintronics fields. The QHAs TiHfIrZ (Z = Al, Ga, In) have mechanical stabilities, ductility, and high hardness. The lattice constant regions of maintaining the HM characters are 5.722–6.405 A, 5.786–6.402 A, and 5.839–6.589 A for QHAs TiHfIrZ (Z = Al, Ga, In), respectively.

Background: Fast-acting and cognitive-enhancing antidepressants are desperately needed. Activation of translocator protein (18 kDa, TSPO) is a novel strategy for developing potential antidepressants, but there are no data available on the onset time of TSPO ligands. This study aimed to investigate the fast-onset antidepressant actions of AC-5216, a selective TSPO ligand, in TSPO knock-out (KO) mice. Methods: TSPO wild-type (WT) and KO mice were subjected to a six-week chronic unpredicted stress (CUS) paradigm. Then, the mice were treated with AC-5216 and tested with depressive and cognitive behaviours. Results: A single dose of AC-5216 (0.3 mg/kg) exerted anxiolytic- and antidepressant-like actions in TSPO WT mice. Moreover, in chronically stressed WT mice, two to four days of AC-5216 treatment (0.3 mg/kg, once per day) produced fast-onset antidepressant-like effects in the novelty-suppressed feeding and sucrose preference tests, as well as memory-enhancing effects in the novel object recognition test. In addition, a rapid (with five days of treatment) restoration of serum corticosterone levels and prefrontal cortex (PFC) allopregnanolone levels was found. Further studies showed that in these stress-exposed WT mice, AC-5216 significantly increased the levels of mTOR signalling-related proteins (mBDNF, p-mTOR, PSD-95, synapsin-1, GluR1), as well as the total dendritic length and branching points of pyramidal neurons in the PFC. Conclusions: These results suggest that TSPO mediates the fast-onset antidepressant-like and memory-enhancing effects of AC-5216, possibly through the rapid activation of mTOR signalling and restoration of dendritic complexity in the PFC.

To study the serious valve top gap cavitation of Datengxia high head single-lift ship lock, the 1:1 scale slice experiment is carried out, to truly reveal the gap flow characteristics, as well as the valve top gap cavitation characteristics and the anti-cavitation mechanism of natural aeration. Three kinds of cavitation, namely, the throat cavitation, the mainstream inner cavitation, and the valve plate cavitation, are determined and they are found to occur step-by-step in the gap section in the development of the cavitation. According to the anti-cavitation mechanism of the natural aeration, the pressure of the gap flow through the ventilation is increased, to avoid the mainstream inner cavitation and the valve plate cavitation, and to weaken the throat cavitation. The negative pressure zone in the gap section gradually extends with the development of the cavitation until the gap section is filled with a stable −10 m water head. When the natural aeration measure is employed, the pressure in the gap section approximately reaches the −2 m water head, and the cavitation disappears. The systematic tests reveal the quadratic polynomial relationship between the pressure in the gap and the ventilation per meter width. The pressure, which corresponds to the maximum value of the ventilation at the beginning of the gap, approximately reaches the −2 m water head, and the pressure and the ventilation reach the equilibrium state limit. When the pressure in the gap increases when the valve is opened, the ventilation gradually decreases until the natural aeration stops. The gap section length for the high head valves has a great effect on the natural aeration and should be long enough to maintain the stable negative pressure in the gap, whereas the throat width has a minimal effect. Results can be used for the anti-cavitation design of the high head lock valve.

In order to meet the user’s increasing demands for integrated quality of agricultural machinery products, a new KE-TRIZ approach based on Kansei engineering (KE) and theory of inventive problem solving (TRIZ) was proposed. Designers used semantic difference (SD) method and principal component analysis (PCA) method to quantify and reduce the dimensions of the extracted perceptual vocabulary, which aimed to select the comprehensive variables that represented the user’s needs. TRIZ theory was used in the product emotional intention to elaborate the invention principle of products’ appearance structure and functional technology, and improvement explanation was put forward based on further contradiction analysis. Then, the industrial design theory was combined with the innovation design of agricultural machinery products. In order to explain the reliability of innovative design, the analytic hierarchy process (AHP) was used in objective assessment. Finally, a walking rotary cultivator design was used as a case to check the above methods. The research can effectively adjust the contradiction between rationality and sensibility in products and apply it to the product equipment with function as the main part to design the products of comprehensive quality that conform to the trend of social aesthetics so as to form the brand effect of high added value. The results showed that these methods were effective and feasible for the innovative design of agricultural machinery products.

To understand Li (de)intercalation and related processes on the LiFePO4 (010) surface is of great importance for formulating effective approaches to further improve the rate performance of LiFePO4 cathode. In this article, we propose a new method that surface work function can be used to insight into the delithiation process on the LiFePO4 (010) surface. Density functional theory (DFT) calculations indicate that the extraction of Li from surface layer has a significant effect on the work function of LiFePO4 (010) surface, which in turn provides evidence for whether Li atoms are present in the outermost layer of LiFePO4 (010) surface or not. Moreover, the redox potentials and formation energies for Li extraction from various Li layers in the LiFePO4 (010) surface are also investigated. The calculated results indicate that Li extraction from surface-layer has the lowest redox potential and formation energy, indicating that it is energetically favorable to extract Li first from the surface layer. However, the large difference between the Li vacancy formation energy in the surface layer and the deeper subsurface layer creates a high surface barrier for Li diffusion along the [010] channel. Additionally, we evaluate two simple delithiation models for the LiFePO4 (010) surface, and finding that the work functions are also sensitive to the different delithiation processes. Our results suggest the surface work function as a promising method of identifying the delithiation process on the LiFePO4 (010) surface.

The diffusion process of the treated Fukushima nuclear accident contaminated water to be discharged into the Pacific Ocean from 2023 is analyzed by two analysis models from macroscopic and microscopic perspectives. Results show that the tritium will spread to the whole North Pacific in 1200 days, which is important to formulate global coping strategies.

Understanding the fundamentals of surface decoration effects in phase-separation materials, such as lithium titanate (LTO), is important for optimizing the lithium-ion battery (LIB) performance. LTO polycrystalline thin-film electrodes with and without doped Al–ZnO (AZO) surface coating decoration are used as ideal models to gain insights into the mechanisms involved. Operando shear force modulation spectroscopy is used to observe for the first time the nanoscale dynamics of solid-electrolyte-interphase (SEI) formation on the electrode surfaces, confirming that the AZO coating is electrochemically converted into a stiff, homogenous SEI layer that protects the surface from the electrolyte-induced decomposition. This AZO layer and its resultant artificial SEI-layer have higher Li-ion transport rates than the unmodified surface. These layers can reduce barriers to surface nucleation and facilitate rapid redistribution of lithium-ions during the Li4Ti5O12 ⇄ Li7Ti5O12 phase separation, significantly inhabiting the orderly collective phase-separation behavior (electrochemical oscillation) in the LTO electrode. The suppressed voltage oscillations indicate more homogeneous local exchange current density and de/intercalation states with the decorated electrodes, thereby extending their battery efficiency and long-term cycling stability. This work highlights the ultimate importance of surface treatment for LIB materials for determining their interfacial chemistry and phase transition during the intercalation/deintercalation.

Recently, the newly discovered magnetic topological insulator $$\hbox {MnBi}_{{6}}\hbox {Te}_{{10}}$$ has become a hot research topic in condensed matter physics because of its effects such as quantum anomalous Hall effect, axion insulation effect, and topological magnetoelectric effect. The magnetic topological insulator $$\hbox {MnBi}_{{6}}\hbox {Te}_{{10}}$$ is a potential energy material with superlattice like stacking structure. Based on first-principles calculations, we computed the band structure and density of states of five unequal Te atomic vacancy defects in ferromagnetic $$\hbox {MnBi}_{{6}}\hbox {Te}_{{10}}$$ and found that $$\hbox {MnBi}_{{6}}\hbox {Te}_{{10}}$$ has defects and, like intrinsic $$\hbox {MnBi}_{{6}}\hbox {Te}_{{10}}$$ , the band inversion occurs near the $$\varGamma $$ -high-symmetry point, where the conduction band is mainly contributed by the $$\textit{p}$$ orbitals of Bi, but the valence band is mainly occupied by the $$\textit{p}$$ orbitals of Te. But with defective sites, $$\hbox {MnBi}_{{6}}\hbox {Te}_{{10}}$$ changes from having a band gap to having no band gap. This implies that the defect of $$\hbox {MnBi}_{{6}}\hbox {Te}_{{10}}$$ is transformed from the intrinsic topological phase of $$\hbox {MnBi}_{{6}}\hbox {Te}_{{10}}$$ to the metallic phase. By calculating the density of states, we find that the Fermi level crosses the valence band in the $$\hbox {V}_{{Te}}$$ 1 and $$\hbox {V}_{{Te}}$$ 4 defect systems, while it crosses the conduction band in the $$\hbox {V}_{{Te}}$$ 2, $$\hbox {V}_{{Te}}$$ 3 and $$\hbox {V}_{{Te}}$$ 5 systems. The charge density difference calculations show that the Te vacancy defects at different equivalence sites mainly affect some atomic layers in their vicinity and exhibit different charge distribution characteristics for the neighboring atomic layers, respectively, essentially because of the different bonding environments in which the defects are located. Our results of different Te defect states in $$\hbox {MnBi}_{{6}}\hbox {Te}_{{10}}$$ provides valuable theoretical guidance for the experimental synthesis of single-crystal materials and the regulation of defect states in practical applications, and in addition, it has an important impact on the exploration of new quantum materials.