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A topological transition in high-temperature superconductors FeTe1-xSex, occurring at a critical range of Se concentration x, underlies their intrinsic topological superconductivity and emergence of Majorana states within vortices. Nonetheless, the influence of Se concentration and distribution on the electronic states in FeTe1-xSex remains unclear, particularly concerning their relationship with the presence or absence of Majorana states. In this study, we combine density functional theory (DFT) calculations, pz-dxz/yz-based and Wannier-based Hamiltonian analysis to systematically explore the electronic structures of diverse FeTe1-xSex compositions. Our investigation reveals a nonlinear variation of the spin-orbit coupling (SOC) gap between pz and dxz/yz bands in response to x, with the maximum gap occurring at x = 0.5. The pz-pz and dx2-y2-pz interactions are found to be critical for pd band inversion. Furthermore, we ascertain that the distribution of Se significantly modulates the SOC gap, thereby influencing the presence or absence of Majorana states within local vortices.

nanoHUB is an open cyber platform for online simulation, data, and education that seeks to make scientific software and associated data widely available and useful. This paper describes recent developments in our simulation infrastructure to address modern data needs. nanoHUB's Sim2Ls (pronounced sim tools) make simulation, modeling, and data workflows discoverable and accessible to all users for cloud computing using standard APIs. In addition, published tools are findable (with digital object identifiers), reusable (via documented requirements and services), and reproducible via containerization. In addition, all Sim2L runs are automatically cached, and their results indexed into a global and queryable database (ResultsDB). We believe this infrastructure significantly lowers the barriers towards making simulation/data workflows and their data findable, accessible, interoperable, and reusable (FAIR). This frictionless access to simulations and data enables researchers, instructors, and students to focus on the application of these products to advance their fields.

Triple heterojunction (THJ) TFETs have been proposed to resolve the low ON-current challenge of TFETs. However, the design space for THJ-TFETs is limited by fabrication challenges with respect to device dimensions and material interfaces. This work shows that the original THJ-TFET design with 12 nm body thickness has poor performance, because its sub-threshold swing is 50 mV/dec and the ON-current is only 6 $\mu A/\mu m$. To improve the performance, the doping profile of THJ-TFET is engineered to boost the resonant tunneling efficiency. The proposed THJ-TFET design shows a sub-threshold swing of 40 mV/dec over four orders of drain current and an ON-current of 325 uA/um with VGS = 0.3 V. Since THJ-TFETs have multiple quantum wells and material interfaces in the tunneling junction, quantum transport simulations in such devices are complicated. State-of-the-art mode-space quantum transport simulation, including the effect of thermalization and scattering, is employed in this work to optimize THJ-TFET design.

This article starts from the assumption that near future 100BTransistor SuperComputers-on-a-Chip will include N big multi-core processors, 1000N small many-core processors, a TPU-like fixed-structure systolic array accelerator for the most frequently used Machine Learning algorithms needed in bandwidth-bound applications and a flexible-structure reprogrammable accelerator for less frequently used Machine Learning algorithms needed in latency-critical applications.

Several studies point out different causes of performance degradation in supervised machine learning. Problems such as class imbalance, overlapping, small-disjuncts, noisy labels, and sparseness limit accuracy in classification algorithms. Even though a number of approaches either in the form of a methodology or an algorithm try to minimize performance degradation, they have been isolated efforts with limited scope. Most of these approaches focus on remediation of one among many problems, with experimental results coming from few datasets and classification algorithms, insufficient measures of prediction power, and lack of statistical validation for testing the real benefit of the proposed approach. This paper consists of two main parts: In the first part, a novel probabilistic diagnostic model based on identifying signs and symptoms of each problem is presented. Thereby, early and correct diagnosis of these problems is to be achieved in order to select not only the most convenient remediation treatment but also unbiased performance metrics. Secondly, the behavior and performance of several supervised algorithms are studied when training sets have such problems. Therefore, prediction of success for treatments can be estimated across classifiers.

The triple heterojunction TFET has been originally proposed to resolve TFET's low ON-current challenge. The carrier transport in such devices is complicated due to the presence of quantum wells and strong scattering. Hence, the full band atomistic NEGF approach, including scattering, is required to model the carrier transport accurately. However, such simulations for devices with realistic dimensions are computationally unfeasible. To mitigate this issue, we have employed the empirical tight-binding mode space approximation to simulate triple heterojunction TFETs with the body thickness up to 12 nm. The triple heterojunction TFET design is optimized using the model to achieve a sub-60mV/dec transfer characteristic under realistic scattering conditions.

The non-equilibrium Green's function (NEGF) method with B\"uttiker probe scattering self-energies is assessed by comparing its predictions for the thermal boundary resistance with molecular dynamics (MD) simulations. For simplicity, the interface of Si/heavy-Si is considered, where heavy-Si differs from Si only in the mass value. With B\"uttiker probe scattering parameters tuned against MD in homogeneous Si, the NEGF-predicted thermal boundary resistance quantitatively agrees with MD for wide mass ratios. Artificial resistances that the unaltered Landauer approach yield at virtual interfaces in homogeneous systems are absent in the present NEGF approach. Spectral information result from NEGF in its natural representation without further transformations. The spectral results show that the scattering between different phonon modes plays a crucial role in thermal transport across interfaces. B\"uttiker probes provide an efficient and reliable way to include anharmonicity in phonon related NEGF. NEGF including the B\"uttiker probes can reliably predict phonon transport across interfaces and at finite temperatures., Comment: 4 pages, 5 figures

Copper nanowires are widely used as on-chip interconnects due to superior conductivity. However, with aggressive Cu interconnect scaling, the diffusive surface scattering of electrons drastically increases the electrical resistivity. In this work, we studied the electrical performance of Cu thin films on different materials. By comparing the thickness dependence of Cu films resistivity on MoS2 and SiO2, we demonstrated that two-dimensional MoS2 can be used to enhance the electrical performance of ultrathin Cu films due to a partial specular surface scattering. By fitting the experimental data with the theoretical Fuchs Sondheimer model, we obtained the specularity parameter at the Cu MoS2 interface in the temperature range 2K to 300K. Furthermore, first principle calculations based on the density functional theory indicates that there are more localized states at the Cu amorphous SiO2 interface than the Cu MoS2 interface which is responsible for the higher resistivity in the Cu SiO2 heterostructure due to more severe electron scattering. Our results suggest that Cu MoS2 hybrid is a promising candidate structure for the future generations of CMOS interconnects.

2D material based tunnel FETs are among the most promising candidates for low power electronics applications since they offer ultimate gate control and high current drives that are achievable through small tunneling distances during the device operation. The ideal device is characterized by a minimized tunneling distance. However, devices with the thinnest possible body do not necessarily provide the best performance. For example, reducing the channel thickness increases the depletion width in the source which can be a significant part of the total tunneling distance. Hence, it is important to determine the optimum channel thickness for each channel material individually. In this work, we study the optimum channel thickness for three channel materials: WSe$_{2}$, Black Phosphorus (BP), and InAs using full-band self-consistent quantum transport simulations. To identify the ideal channel thickness for each material at a specific doping density, a new analytic model is proposed and benchmarked against the numerical simulations.

State of the art quantum transport models for semiconductor nanodevices attribute negative (positive) unit charges to states of the conduction (valence) band. Hybrid states that enable band-to-band tunneling are subject to interpolation that yield model dependent charge contributions. In any nanodevice structure, these models rely on device and physics specific input for the dielectric constants. This paper exemplifies the large variability of different charge interpretation models when applied to ultrathin body transistor performance predictions. To solve this modeling challenge, an electron-only band structure model is extended to atomistic quantum transport. Performance predictions of MOSFETs and tunneling FETs confirm the generality of the new model and its independence of additional screening models., Comment: 8 pages, 8 figures

In this work, vertical tunnel field-effect transistors (v-TFETs) based on vertically stacked heretojunctions from 2D transition metal dichalcogenide (TMD) materials are studied by atomistic quantum transport simulations. The switching mechanism of v-TFET is found to be different from previous predictions. As a consequence of this switching mechanism, the extension region, where the materials are not stacked over is found to be critical for turning off the v-TFET. This extension region makes the scaling of v-TFETs challenging. In addition, due to the presence of both positive and negative charges inside the channel, v-TFETs also exhibit negative capacitance. As a result, v-TFETs have good energy-delay products and are one of the promising candidates for low power applications., Comment: didn't reach to co-author agreement

Atomistic quantum transport simulation of realistically large devices is computationally very demanding. The widely used mode space (MS) approach can significantly reduce the numerical cost but good MS basis is usually very hard to obtain for atomistic full-band models. In this work, a robust and parallel algorithm is developed to optimize the MS basis for atomistic nanowires. This enables tight binding non-equilibrium Green's function (NEGF) simulation of nanowire MOSFET with realistic cross section of $\rm 10nm\times10nm$ using a small computer cluster. This approach is applied to compare the performance of InGaAs and Si nanowire nMOSFETs with various channel lengths and cross sections. Simulation results with full-band accuracy indicate that InGaAs nanowire nMOSFETs have no drive current advantage over their Si counterparts for cross sections up to about $\rm 10nm\times10nm$., Comment: 8 pages (double column), 13 figures, 1 table

Steep transistors are crucial in lowering power consumption of the integrated circuits. However, the difficulties in achieving steepness beyond the Boltzmann limit experimentally have hindered the fundamental challenges in application of these devices in integrated circuits. From a sensitivity perspective, an ideal switch should have a high sensitivity to the gate voltage and lower sensitivity to the device design parameters like oxide and body thicknesses. In this work, conventional tunnel-FET (TFET) and negative capacitance FET are shown to suffer from high sensitivity to device design parameters using full-band atomistic quantum transport simulations and analytical analysis. Although Dielectric Engineered (DE-) TFETs based on 2D materials show smaller sensitivity compared with the conventional TFETs, they have leakage issue. To mitigate this challenge, a novel DE-TFET design has been proposed and studied.

Probabilistic mixture models have been widely used for different machine learning and pattern recognition tasks such as clustering, dimensionality reduction, and classification. In this paper, we focus on trying to solve the most common challenges related to supervised learning algorithms by using mixture probability distribution functions. With this modeling strategy, we identify sub-labels and generate synthetic data in order to reach better classification accuracy. It means we focus on increasing the training data synthetically to increase the classification accuracy., Comment: 7 pages, 9 figures, IPSI BgD Transactions

Observation of interference in the quantum Hall regime may be hampered by a small edge state velocity due to finite phase coherence time. Therefore designing two quantum point contact (QPCs) interferometers having a high edge state velocity is desirable. Here, we present a new simulation method for realistically modeling edge states near QPCs in the integer quantum Hall effect (IQHE) regime. We calculate the filling fraction in the center of the QPC and the velocity of the edge states, and predict structures with high edge state velocity. The 3D Schr\"odinger equation is split into 1D and 2D parts. Quasi-1D Schr\"odinger and Poisson equations are solved self-consistently in the IQHE regime to obtain the potential profile near the edges, and quantum transport is used to solve for the edge state wavefunctions. The velocity of edge states is found to be $\left< E \right> / B$, where $\left< E \right>$ is the expectation value of the electric field for the edge state. Anisotropically etched trench gated heterostructures with double sided delta doping have the highest edge state velocity among the structures considered., Comment: 12 pages, 11 figures

Low dimensional material systems provide a unique set of properties useful for solid-state devices. The building block of these devices is the PN junction. In this work, we present a dramatic difference in the electrostatics of PN junctions in lower dimensional systems, as against the well understood three dimensional systems. Reducing the dimensionality increases the depletion width significantly. We propose a novel method to derive analytic equations in 2D and 1D that considers the impact of neutral regions. The analytical results show an excellent match with both the experimental measurements and numerical simulations. The square root dependence of the depletion width on the ratio of dielectric constant and doping in 3D changes to a linear and exponential dependence for 2D and 1D respectively. This higher sensitivity of 1D PN junctions to its control parameters can be used towards new sensors., Comment: arXiv admin note: text overlap with arXiv:1611.08784

We propose a method to electrically control electron spins in donor-based qubits in silicon. By taking advantage of the hyperfine coupling difference between a single-donor and a two-donor quantum dot, spin rotation can be driven by inducing an electric dipole between them and applying an alternating electric field generated by in-plane gates. These qubits can be coupled with exchange interaction controlled by top detuning gates. The qubit device can be fabricated deep in the silicon lattice with atomic precision by scanning tunneling probe technique. We have combined a large-scale full band atomistic tight-binding modeling approach with a time-dependent effective Hamiltonian description, providing a design with quantitative guidelines.

Two-electron states bound to donors in silicon are important for both two qubit gates and spin readout. We present a full configuration interaction technique in the atomistic tight-binding basis to capture multi-electron exchange and correlation effects taking into account the full bandstructure of silicon and the atomic scale granularity of a nanoscale device. Excited $s$-like states of $A_1$-symmetry are found to strongly influence the charging energy of a negative donor centre. We apply the technique on sub-surface dopants subjected to gate electric fields, and show that bound triplet states appear in the spectrum as a result of decreased charging energy. The exchange energy, obtained for the two-electron states in various confinement regimes, may enable engineering electrical control of spins in donor-dot hybrid qubits., Comment: 7 pages, 4 figures

We identify the presence of monoatomic steps at the Si/SiGe or Si/SiO$_2$ interface as a dominant source of variations in the dephasing time of Si quantum dot (QD) spin qubits. First, using atomistc tight-binding calculations we show that the g-factors and their Stark shifts undergo variations due to these steps. We compare our theoretical predictions with experiments on QDs at a Si/SiO$_2$ interface, in which we observe significant differences in Stark shifts between QDs in two different samples. We also experimentally observe variations in the $g$-factors of one-electron and three-electron spin qubits realized in three neighboring QDs on the same sample, at a level consistent with our calculations. The dephasing times of these qubits also vary, most likely due to their varying sensitivity to charge noise, resulting from different interface conditions. More importantly, from our calculations we show that by employing the anisotropic nature of the spin-orbit interaction (SOI) in a Si QD, we can minimize and control these variations. Ultimately, we predict that the dephasing times of the Si QD spin qubits will be anisotropic and can be improved by at least an order of magnitude, by aligning the external DC magnetic field towards specific crystal directions., Comment: 5 pages, 3 figures, Supplemental Material (3 pages, 2 figures)

It is assessed in detail both experimentally and theoretically how the interlayer coupling of transition metal dichalcogenides controls the electronic properties of the respective devices. Gated transition metal dichalcogenide structures show electrons and holes to either localize in individual monolayers, or delocalize beyond multiple layers - depending on the balance between spin-orbit inter- action and interlayer hopping. This balance depends on layer thickness, momentum space symmetry points and applied gate fields. A good quantitative agreement of predictions and measurements of the quantum confined Stark effect in gated MoS2 systems unveils intralayer excitons as major source for the observed photoluminesence., Comment: 11 pages, 15 figures

Tunneling hetero-junctions (THJs) usually induce confined states at the regions close to the tunnel junction which significantly affect their transport properties. Accurate numerical modeling of such effects requires combining the non-equilibrium coherent quantum transport through tunnel junction, as well as the quasi-equilibrium statistics arising from the strong scattering in the induced quantum wells. In this work, a novel atomistic model is proposed to include both effects: the strong scattering in the regions around THJ and the coherent tunneling. The new model matches reasonably well with experimental measurements of Nitride THJ and provides an efficient engineering tool for performance prediction and design of THJ based devices.

Orientation effects on the resistivity of copper grain boundaries are studied systematically with two different atomistic tight binding methods. A methodology is developed to model the resistivity of grain boundaries using the Embedded Atom Model, tight binding methods and non-equilibrum Green's functions (NEGF). The methodology is validated against first principles calculations for small, ultra-thin body grain boundaries (<5nm) with 6.4% deviation in the resistivity. A statistical ensemble of 600 large, random structures with grains is studied. For structures with three grains, it is found that the distribution of resistivities is close to normal. Finally, a compact model for grain boundary resistivity is constructed based on a neural network., Comment: 18 pages, 12 figures

A high performance triple-heterojunction (3HJ) design has been previously proposed for tunneling FETs (TFETs). Compared with single heterojunction (HJ) TFETs, the 3HJ TFETs have both shorter tunneling distance and two transmission resonances that significantly improve the ON-state current ($I_{\rm{ON}}$). Coherent quantum transport simulation predicts, that $I_{\rm{ON}}=460\rm{\mu A/\mu m}$ can be achieved at gate length $Lg=15\rm{nm}$, supply voltage $V_{\rm{DD}}=0.3\rm{V}$, and OFF-state current $I_{\rm{OFF}}=1\rm{nA/\mu m}$. However, strong electron-phonon and electron-electron scattering in the heavily doped leads implies, that the 3HJ devices operate far from the ideal coherent limit. In this study, such scattering effects are assessed by a newly developed multiscale transport model, which combines the ballistic non-equilibrium Green's function method for the channel and the drift-diffusion scattering method for the leads. Simulation results show that the thermalizing scattering in the leads both degrades the 3HJ TFET's subthreshold swing through scattering induced leakage and reduces the turn-on current through the access resistance. Assuming bulk scattering rates and carrier mobilities, the $I_{\rm{ON}}$ is dropped from $460\rm{\mu A/\mu m}$ down to $254\rm{\mu A/\mu m}$, which is still much larger than the single HJ TFET case.

Low dimensional material systems provide a unique set of properties useful for solid-state devices. The building block of these devices is the PN junction. In this work, we present a dramatic difference in the electrostatics of PN junctions in lower dimensional systems, as against the well understood three dimensional systems. Reducing the dimensionality increases the fringing fields and depletion width significantly. We propose a novel method to derive analytic equations in 2D and 1D that considers the impact of neutral regions. The analytical results show an excellent match with both the experimental measurements and numerical simulations. The square root dependence of the depletion width on the ratio of dielectric constant and doping in 3D changes to a linear and exponential dependence for 2D and 1D respectively. This higher sensitivity of 1D PN junctions to its control parameters can be used towards new sensors., Comment: 4 pages, 6 figures

Ideal, completely coherent quantum transport calculations had predicted that superlattice MOSFETs may offer steep subthreshold swing performance below 60mV/dec to around 39mV/dec. However, the high carrier density in the superlattice source suggest that scattering may significantly degrade the ideal device performance. Such effects of electron scattering and decoherence in the contacts of superlattice MOSFETs are examined through a multiscale quantum transport model developed in NEMO5. This model couples NEGF-based quantum ballistic transport in the channel to a quantum mechanical density of states dominated reservoir, which is thermalized through strong scattering with local quasi-Fermi levels determined by drift-diffusion transport. The simulations show that scattering increases the electron transmission in the nominally forbidden minigap therefore degrading the subthreshold swing (S.S.) and the ON/OFF DC current ratio. This degradation varies with both the scattering rate and the length of the scattering dominated regions. Different superlattice MOSFET designs are explored to mitigate the effects of such deleterious scattering. Specifically, shortening the spacer region between the superlattice and the channel from 3.5 nm to 0 nm improves the simulated S.S. from 51mV/dec. to 40mV/dec. I. INTRODUCTION, Comment: 16 pages, 8 figures

In this work, the transport of tunnel field-effect transistor (TFET) based on vertically stacked hereto-structures from 2D transition metal dichalcogenide (TMD) materials is investigated by atomistic quantum transport simulations. WTe2-MoS2 combination was chosen due to the formation of a broken gap hetero-junction which is desirable for TFETs. There are two assumptions behind the MoS2-WTe2 hetero-junction tight binding (TB) model: 1) lattice registry. 2) The $S-Te$ parameters being the average of the $S-S$ and $Te-Te$ parameters of bilayer MoS2 and WTe2. The computed TB bandstructure of the hetero-junction agrees well with the bandstructure obtained from density functional theory (DFT) in the energy range of interest for transport. NEGF (Non-Equilibrium Green$'$s Function) equations within the tight binding description is then utilized for device transfer characteristic calculation. Results show 1) energy filtering is the switching mechanism; 2) the length of the extension region is critical for device to turn off; 3) MoS2-WTe2 interlayer TFET can achieve a large on-current of $1000 \mu A/\mu m$ with $V_{DD} = 0.3V$, which suggests interlayer TFET can solve the low ON current problem of TFETs and can be a promising candidate for low power applications., Comment: 2016 ICPS proceeding

GaSb/InAs heterojunction tunnel field-effect transistors are strong candidates in building future low-power integrated circuits, as they could provide both steep subthreshold swing and large ON-state current ($I_{\rm{ON}}$). However, at short channel lengths they suffer from large tunneling leakage originating from the small band gap and small effective masses of the InAs channel. As proposed in this article, this problem can be significantly mitigated by reducing the channel thickness meanwhile retaining a thick source-channel tunnel junction, thus forming a design with a non-uniform body thickness. Because of the quantum confinement, the thin InAs channel offers a large band gap and large effective masses, reducing the ambipolar and source-to-drain tunneling leakage at OFF state. The thick GaSb/InAs tunnel junction, instead, offers a low tunnel barrier and small effective masses, allowing a large tunnel probability at ON state. In addition, the confinement induced band discontinuity enhances the tunnel electric field and creates a resonant state, further improving $I_{\rm{ON}}$. Atomistic quantum transport simulations show that ballistic $I_{\rm{ON}}=284$A/m is obtained at 15nm channel length, $I_{\rm{OFF}}=1\times10^{-3}$A/m, and $V_{\rm{DD}}=0.3$V. While with uniform body thickness, the largest achievable $I_{\rm{ON}}$ is only 25A/m. Simulations also indicate that this design is scalable to sub-10nm channel length., Comment: 4 pages, 8 figures

Thickness engineered tunneling field-effect transistors (TE-TFET) as a high performance ultra-scaled steep transistor is proposed. This device exploits a specific property of 2D materials: layer thickness dependent energy bandgap (Eg). Unlike the conventional hetero-junction TFETs, TE-TFET uses spatially varying layer thickness to form a hetero-junction. This offers advantages by avoiding the interface states and lattice mismatch problems. Furthermore, it boosts the ON-current to 1280$\mu A/\mu m$ for 15nm channel length. TE-TFET shows a channel length scalability down to 9nm with constant field scaling $E = V_{DD}/L_{ch}= 30V/nm$. Providing a higher ON current, phosphorene TE-TFET outperforms the homojunction phosphorene TFET and the TMD TFET in terms of extrinsic energy-delay product. In this work, the operation principles of TE-TFET and its performance sensitivity to the design parameters are investigated by the means of full-band atomistic quantum transport simulation., Comment: 6 figures

Quantum dots patterned by atomically precise placement of phosphorus donors in single crystal silicon have long spin lifetimes, advantages in addressability, large exchange tunability, and are readily available few-electron systems. To be utilized as quantum bits, it is important to non-invasively characterise these donor quantum dots post fabrication and extract the number of bound electron and nuclear spins as well as their locations. Here, we propose a metrology technique based on electron spin resonance (ESR) measurements with the on-chip circuitry already needed for qubit manipulation to obtain atomic scale information about donor quantum dots and their spin configurations. Using atomistic tight-binding technique and Hartree self-consistent field approximation, we show that the ESR transition frequencies are directly related to the number of donors, electrons, and their locations through the electron-nuclear hyperfine interaction.

A triple-heterojunction (3HJ) design is employed to improve p-type InAs/GaSb heterojunction (HJ) tunnel FETs. The added two HJs (AlInAsSb/InAs in the source and GaSb/AlSb in the channel) significantly shorten the tunnel distance and create two resonant states, greatly improving the ON state tunneling probability. Moreover, the source Fermi degeneracy is reduced by the increased source (AlInAsSb) density of states and the OFF state leakage is reduced by the heavier channel (AlSb) hole effective masses. Quantum ballistic transport simulations show, that with V_{DD} = 0.3V and I_{OFF} = 10^{-3}A/m, I_{ON} of 582A=m (488A=m) is obtained at 30nm (15nm) channel length, which is comparable to n-type 3HJ counterpart and significantly exceeding p-type silicon MOSFET. Simultaneously, the nonlinear turn on and delayed saturation in the output characteristics are also greatly improved.

Scaling transistors' dimensions has been the thrust for the semiconductor industry in the last 4 decades. However, scaling channel lengths beyond 10 nm has become exceptionally challenging due to the direct tunneling between source and drain which degrades gate control, switching functionality, and worsens power dissipation. Fortunately, the emergence of novel classes of materials with exotic properties in recent times has opened up new avenues in device design. Here, we show that by using channel materials with an anisotropic effective mass, the channel can be scaled down to 1nm and still provide an excellent switching performance in both MOSFETs and TFETs. In the case of TFETs, a novel design has been proposed to take advantage of anisotropic mass in both ON- and OFF-state of the TFETs. Full-band atomistic quantum transport simulations of phosphorene nanoribbon MOSFETs and TFETs based on the new design have been performed as a proof.

Strain engineering has recently been explored to improve tunnel field-effect transistors (TFETs). Here, we report design and performance of strained ultra-thin-body (UTB) III-V TFETs by quantum transport simulations. It is found that for an InAs UTB confined in [001] orientation, uniaxial compressive strain in [100] or [110] orientation shrinks the band gap meanwhile reduces (increases) transport (transverse) effective masses. Thus it improves the ON state current of both n-type and p-type UTB InAs TFETs without lowering the source density of states. Applying the strain locally in the source region makes further improvements by suppressing the OFF state leakage. For p-type TFETs, the locally strained area can be extended into the channel to form a quantum well, giving rise to even larger ON state current that is comparable to the n-type ones. Therefore strain engineering is a promising option for improving complementary circuits based on UTB III-V TFETs., Comment: 6 pages, 11 figures

Tunneling field-effect transistors (TFETs) based on 2D materials are promising steep sub-threshold swing (SS) devices due to their tight gate control. There are two major methods to create the tunnel junction in these 2D TFETs: electrical and chemical doping. In this work, design guidelines for both electrically and chemically doped 2D TFETs are provided using full band atomistic quantum transport simulations in conjunction with analytic modeling. Moreover, several 2D TFETs' performance boosters such as strain, source doping, and equivalent oxide thickness (EOT) are studied. Later on, these performance boosters are analyzed within a novel figure-of-merit plot (i.e. constant ON-current plot)., Comment: 5 pages, 8 figures

It is critical to capture the effect due to strain and material interface for device level transistor modeling. We introduced a transferable sp3d5s* tight binding model with nearest neighbor interactions for arbitrarily strained group IV and III-V materials. The tight binding model is parameterized with respect to Hybrid functional(HSE06) calculations for varieties of strained systems. The tight binding calculations of ultra small superlattices formed by group IV and group III-V materials show good agreement with the corresponding HSE06 calculations. The application of tight binding model to superlattices demonstrates that transferable tight binding model with nearest neighbor interactions can be obtained for group IV and III-V materials.

The ability to transport quantum information across some distance can facilitate the design and operation of a quantum processor. One-dimensional spin chains provide a compact platform to realize scalable spin transport for a solid-state quantum computer. Here, we model odd-sized donor chains in silicon under a range of experimental non-idealities, including variability of donor position within the chain. We show that the tolerance against donor placement inaccuracies is greatly improved by operating the spin chain in a mode where the electrons are confined at the Si-SiO$_2$ interface. We then estimate the required timescales and exchange couplings, and the level of noise that can be tolerated to achieve high fidelity transport. We also propose a protocol to calibrate and initialize the chain, thereby providing a complete guideline for realizing a functional donor chain and utilizing it for spin transport., Comment: 19 pages, 12 figures

2D transition metal dichalcogenides (TMDs) have attracted a lot of attention recently for energy-efficient tunneling-field-effect transistor (TFET) applications due to their excellent gate control resulting from their atomically thin dimensions. However, most TMDs have bandgaps (Eg) and effective masses (m*) outside the optimum range needed for high performance. It is shown here that the newly discovered 2D material, few-layer phosphorene, has several properties ideally suited for TFET applications: 1) direct Eg in the optimum range ~1.0-0.4 eV, 2) light transport m* (0.15m0), 3) anisotropic m* which increases the density of states near the band edges, and 4) a high mobility. These properties combine to provide phosphorene TFET outstanding ION 1 mA/um, ON/OFF ratio~1e6, scalability to 6 nm channel length and 0.2 V supply voltage, thereby significantly outperforming the best TMD-TFETs in energy-delay products. Full-band atomistic quantum transport simulations establish phosphorene TFETs as serious candidates for energy-eficient and scalable replacements of MOSFETs.

III-V tunneling field-effect transistors (TFETs) offer great potentials in future low-power electronics application due to their steep subthreshold slope and large "on" current. Their 3D quantum transport study using non-equilibrium Green's function method is computationally very intensive, in particular when combined with multiband approaches such as the eight-band K.P method. To reduce the numerical cost, an efficient reduced-order method is developed in this article and applied to study homojunction InAs and heterojunction GaSb-InAs nanowire TFETs. Device performances are obtained for various channel widths, channel lengths, crystal orientations, doping densities, source pocket lengths, and strain conditions.

Electronic performance predictions of modern nanotransistors require nonequilibrium Green's functions including incoherent scattering on phonons as well as inclusion of random alloy disorder and surface roughness effects. The solution of all these effects is numerically extremely expensive and has to be done on the world's largest supercomputers due to the large memory requirement and the high performance demands on the communication network between the compute nodes. In this work, it is shown that NEMO5 covers all required physical effects and their combination. Furthermore, it is also shown that NEMO5's implementation of the algorithm scales very well up to about 178176CPUs with a sustained performance of about 857 TFLOPS. Therefore, NEMO5 is ready to simulate future nanotransistors.

The electronic structure of the three-particle donor bound exciton (D$^0$X) in silicon is computed using a large-scale atomic orbital tight-binding method within the Hartree approximation. The calculations yield a transition energy close to the experimentally measured value of 1150 meV in bulk, and show how the transition energy and transition probability can change with applied fields and proximity to surfaces, mimicking the conditions of realistic devices. The spin-resolved transition energy from a neutral donor state (D$^0$) to D$^0$X depends on the three-particle Coulomb energy, and the interface and electric field induced hyperfine splitting and heavy-hole-light-hole splitting. Although the Coulomb energy decreases as a result of Stark shift, the spatial separation of the electron and hole wavefunctions by the field also reduces the transition dipole. A bulk-like D$^0$X dissociates abruptly at a modest electric field, while a D$^0$X at a donor close to an interface undergoes a gradual ionization process. Our calculations take into account the full bandstructure of silicon and the full energy spectrum of the donor including spin directly in the atomic orbital basis and treat the three-particle Coulomb interaction self-consistently to provide quantitative guidance to experiments aiming to realize hybrid opto-electric techniques for addressing donor qubits.

Practical quantum computers require the construction of a large network of highly coherent qubits, interconnected in a design robust against errors. Donor spins in silicon provide state-of-the-art coherence and quantum gate fidelities, in a physical platform adapted from industrial semiconductor processing. Here we present a scalable design for a silicon quantum processor that does not require precise donor placement and allows hundreds of nanometers inter-qubit distances, therefore facilitating fabrication using current technology. All qubit operations are performed via electrical means on the electron-nuclear spin states of a phosphorus donor. Single-qubit gates use low power electric drive at microwave frequencies, while fast two-qubit gates exploit electric dipole-dipole interactions. Microwave resonators allow for millimeter-distance entanglement and interfacing with photonic links. Sweet spots protect the qubits from charge noise up to second order, implying that all operations can be performed with error rates below quantum error correction thresholds, even without any active noise cancellation technique.

In this work, an analytic model is proposed which provides in a continuous manner the current-voltage characteristic (I-V) of high performance tunneling field-effect transistors (TFETs) based on direct bandgap semiconductors. The model provides closed-form expressions for I-V based on: 1) a modified version of the well-known Fowler-Nordheim (FN) formula (in the ON-state), and 2) an equation which describes the OFF-state performance while providing continuity at the ON/OFF threshold by means of a term introduced as the "continuity factor". It is shown that traditional approaches such as FN are accurate in TFETs only through correct evaluation of the total band bending distance and the "tunneling effective mass". General expressions for these two key parameters are provided. Moreover, it is demonstrated that the tunneling effective mass captures both the ellipticity of evanescent states and the dual (electron/hole) behavior of the tunneling carriers, and it is further shown that such a concept is even applicable to semiconductors with nontrivial energy dispersion. Ultimately, it is found that the I-V characteristics obtained by using this model are in close agreement with state-of-the-art quantum transport simulations both in the ON- and OFF-state, thus providing validation of the analytic approach., Comment: 9 pages, 6 figures

The main promise of tunnel FETs (TFETs) is to enable supply voltage ($V_{DD}$) scaling in conjunction with dimension scaling of transistors to reduce power consumption. However, reducing $V_{DD}$ and channel length ($L_{ch}$) typically deteriorates the ON- and OFF-state performance of TFETs, respectively. Accordingly, there is not yet any report of a high perfor]mance TFET with both low V$_{DD}$ ($\sim$0.2V) and small $L_{ch}$ ($\sim$6nm). In this work, it is shown that scaling TFETs in general requires scaling down the bandgap $E_g$ and scaling up the effective mass $m^*$ for high performance. Quantitatively, a channel material with an optimized bandgap ($E_g\sim1.2qV_{DD} [eV]$) and an engineered effective mass ($m*^{-1}\sim40 V_{DD}^{2.5} [m_0^{-1}]$) makes both $V_{DD}$ and $L_{ch}$ scaling feasible with the scaling rule of $L_{ch}/V_{DD}=30~nm/V$ for $L_{ch}$ from 15nm to 6nm and corresponding $V_{DD}$ from 0.5V to 0.2V., Comment: 4 pages, 5 figures

Self-assembled quantum dots (QDs) are highly strained heterostructures. the lattice strain significantly modifies the electronic and optical properties of these devices. A universal behavior is observed in atomistic strain simulations (in terms of both strain magnitude and profile) of QDs with different shapes and materials. In this paper, this universal behavior is investigated by atomistic as well as analytic continuum models. Atomistic strain simulations are very accurate but computationally expensive. On the other hand, analytic continuum solutions are based on assumptions that significantly reduce the accuracy of the strain calculations, but are very fast. Both techniques indicate that the strain depends on the aspect ratio (AR) of the QDs, and not on the individual dimensions. Thus simple closed form equations are introduced which directly provide the atomistic strain values inside the QD as a function of the AR and the material parameters. Moreover, the conduction and valence band edges $E_{C/V}$ and their effective masses $m^*_{C/V}$ of the QDs are dictated by the strain and AR consequently. The universal dependence of atomistic strain on the AR is useful in many ways; Not only does it reduce the computational cost of atomistic simulations significantly, but it also provides information about the optical transitions of QDs given the knowledge of $E_{C/V}$ and $m^*_{C/V}$ from AR. Finally, these expressions are used to calculate optical transition wavelengths in InAs/GaAs QDs and the results agree well with experimental measurements and atomistic simulations., Comment: 14 pages, 7 figures