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Quantum Spin Hall (QSH) insulators represent a quintessential example of a topological phase of matter, characterized by a conducting edge mode within a bulk energy gap. The pursuit of a tunable QSH state stands as a pivotal objective in the development of QSH-based topological devices. In this study, we employ first-principles calculations to identify three strain-tunable QSH insulators based on monolayer MAlGaTe4 (where M represents Mg, Ca, or Sr). These monolayers exhibit dynamic stability, with no imaginary modes detected in their phonon dispersion. Additionally, they possess piezoelectric properties, rendering them amenable to strain-induced tuning. While MgAlGaTe4 is a normal insulator under zero strain, it transitions into the QSH phase when subjected to external strain. Conversely, CaAlGaTe4 and SrAlGaTe4 already exhibit the QSH phase at zero strain. Intriguingly, upon the application of biaxial strain, these two compounds undergo phase transitions, encompassing metallic (M), normal/trivial insulator (NI), and topological insulator (TI) phases, thereby illustrating their strain-tunable electronic and topological properties. (Ca, Sr)AlGaTe4, in particular, undergo M-TI/TI-M transitions under applied strain, while MgAlGaTe4 additionally experiences an M-NI/NI-M transition, signifying it as a material featuring a metal-insulator transition (MIT). Remarkably, the observation of metal-trivial insulator-topological insulator transitions in MgAlGaTe4 introduces it as a unique material platform in which both MIT and topological phase transitions can be controlled through the same physical parameter. Our study thus introduces a novel material platform distinguished by highly strain-tunable electronic and topological properties, offering promising prospects for the development of next-generation, low-power topological devices., Comment: 37 pages, 13 figures

Prediction and discovery of new materials with desired properties are at the forefront of quantum science and technology research. A major bottleneck in this field is the computational resources and time complexity related to finding new materials from ab initio calculations. In this work, an effective and robust deep learning-based model is proposed by incorporating persistent homology and graph neural network which offers an accuracy of 91.4% and an F1 score of 88.5% in classifying topological vs. non-topological materials, outperforming the other state-of-the-art classifier models. The incorporation of the graph neural network encodes the underlying relation between the atoms into the model based on their own crystalline structures and thus proved to be an effective method to represent and process non-euclidean data like molecules with a relatively shallow network. The persistent homology pipeline in the suggested neural network is capable of integrating the atom-specific topological information into the deep learning model, increasing robustness, and gain in performance. It is believed that the presented work will be an efficacious tool for predicting the topological class and therefore enable the high-throughput search for novel materials in this field., Comment: 13 pages, 8 figures

In this work, we investigate the transport phenomena in compound semiconductor material based buried channel Quantum Well MOSFET with a view to developing a simple and effective model for the device current. Device simulation has been performed in quantum ballistic regime using non-equilibrium Greens function (NEGF) formalism. The simulated current voltage characteristics using a novel concept of effective transmission coefficient has been found to define the reported experimental data with high accuracy. The proposed model has also been effective to capture the transport characteristics reported for other compound semiconductor material based field effect transistors. The concept of the proposed effective transmission coefficient and hence the model lends itself to be a simple and powerful device analysis tool which can be extensively used to predict the performance of a wide variety of compound semiconductor devices in the pre fabrication stage. It has also demonstrated consistency with device characteristics for doping concentration and channel length scaling. Thus the model can help the device or process engineers to tune the devices for the best possible performance., Comment: 5 pages, 6 Figures

In this work, a compact transport model has been developed for monolayer transition metal dichalcogenide (TMDC) channel MOSFET. The analytical model solves the Poisson's equation for the inversion charge density to get the electrostatic potential in the channel. Current is then calculated by solving the drift-diffusion equation. The model makes gradual channel approximation to simplify the solution procedure. The appropriate density of states obtained from the first principle density functional theory simulation has been considered to keep the model physically accurate for monolayer TMDC channel FET. The outcome of the model has been benchmarked against both experimental and numerical quantum simulation results with the help of a few fitting parameters. Using the compact model, detailed output and transfer characteristics of monolayer $WSe_2$ FET have been studied, and various performance parameters have been determined. The study confirms excellent ON and OFF state performances of monolayer $WSe_2$ FET which could be viable for the next generation high-speed, low power applications. Also, the proposed model has been extended to study the operation of a biosensor. A monolayer $MoS_2$ channel based dielectric modulated FET is investigated using the compact model for detection of a biomolecule in a dry environment.

Two dimensional materials such as Transition Metal Dichalcogenides (TMDC) and their bi-layer/tri-layer heterostructures have become the focus of intense research and investigation in recent years due to their promising applications in electronics and optoelectronics. In this work, we have explored device level performance of trilayer TMDC heterostructure (MoS2/MX2/MoS2; M=Mo or, W and X=S or, Se) Metal Oxide Semiconductor Field Effect Transistors (MOSFETs) in the quantum ballistic regime. Our simulation shows that device 'on' current can be improved by inserting a WS2 monolayer between two MoS2 monolayers. Application of biaxial tensile strain reveals a reduction in drain current which can be attributed to the lowering of carrier effective mass with increased tensile strain. In addition, it is found that gate underlap geometry improves electrostatic device performance by improving sub-threshold swing. However, increase in channel resistance reduces drain current. Besides exploring the prospect of these materials in device performance, novel trilayer TMDC heterostructure double gate Field Effect Transistors (FETs) are proposed for sensing Nano biomolecules as well as for pH sensing. Bottom gate operation ensures these FETs operating beyond Nernst limit of 59 mV/pH. Simulation results found in this work reveal that scaling of bottom gate oxide results in better sensitivity while top oxide scaling exhibits an opposite trend. It is also found that, for identical operating conditions, proposed TMDC FET pH sensors show super-Nernst sensitivity indicating these materials as potential candidates in implementing such sensor. Besides pH sensing, all these materials show high sensitivity in the sub-threshold region as a channel material in nanobiosensor while MoS2/WS2/MoS2 FET shows the least sensitivity among them.

In this work, we have presented a first principle simulation study on the electronic properties of MoS2/MX2/MoS2 (M=Mo or W; X=S or Se) trilayer heterostrcuture. We have investigated the effect of stacking configuration, bi-axial compressive and tensile strain on the electronic properties of the trilayer heterostructures. In our study, it is found that, under relaxed condition all the trilayer heterostructures at different stacking configurations show semiconducting nature. The nature of the bandgap however depends on the inserted TMDC monolayer between the top and bottom MoS2 layers and their stacking configurations. Like bilayer heterostructures, trilayer structures also show semiconducting to metal transition under the application of tensile strain. With increased tensile strain the conduction band minima shifts to K point in the brillouin zone and lowering of electron effective mass at conduction band minima is observed. The study on the projected density of states reveal that, the conduction band minima is mostly contributed by the MoS2 layers and states at the valance band maxima are contributed by the middle TMDC monolayer.

In recent years, a lot of scientific research effort has been put forth for the investigation of Transition Metal Dichalcogenides (TMDC) and other Two Dimensional (2D) materials like Graphene, Boron Nitride. Theoretical investigation on the physical aspects of these materials has revealed a whole new range of exciting applications due to wide tunability in electronic and optoelectronic properties. Besides theoretical exploration, these materials have been successfully implemented in electronic and optoelectronic devices with promising results. In this work, we have investigated the effect of monolayer TMDC materials and monolayer TMDC alloys on the performance of a promising electronic device that can achieve steep switching characteristics- thin Tunneling Filed Effect Transistor or thin-TFET, using self-consistent determination of conduction, valance band levels in the device and a simplified model of interlayer tunneling current that treats scattering semi-classically and incorporates the energy broadening effect using a Gaussian approximation. We have also explored the effect of gate dielectric material variation, interlayer material variation on the performance of the device.

In this work, quantum ballistic simulation study of a III-V tri-gate MOSFET has been presented. At the same time, effects of device parameter variation on ballistic, subthrshold and short channel performance is observed and presented. The ballistic simulation result has also been used to observe the electrostatic performance and Capacitance-Voltage characteristics of the device. With constant urge to keep in pace with Moore's law as well as aggressive scaling and device operation reaching near ballistic limit, a full quantum transport study at 10nm gate length is necessary. Our simulation reveals an increase in device drain current with increasing channel cross-section. However short channel performance and subthreshold performance get degraded with channel cross-section increment. Increasing device cross-section lowers threshold voltage of the device. The effect of gate oxide thickness on ballistic device performance is also observed. Increase in top gate oxide thickness affects device performance only upto a certain value. The thickness of the top gate oxide however shows no apparent effect on device threshold voltage. The ballistic simulation study has been further used to extract ballistic injection velocity of the carrier and ballistic carrier mobility in the channel. The effect of device dimension and gate oxide thickness on ballistic velocity and effective carrier mobility is also presented.

This paper presents a self-consistent numerical model for calculating the charge profile and gate capacitance and therefore obtaining C-V characterization for a gate-all-around graded nanowire MOSFET with a high mobility axially graded In0.75Ga0.25As + In0.53Ga0.47As channel incorporating strain and atomic layer deposited Al2O3/20nm Ti gate. C-V characteristics with introduction and variation of In-composition grading and also grading in doping concentration are explored.Finite element method has been used to solve Poisson's equation and Schr\"odinger's equation self-consistently considering wave function penetration and other quantum effects to calculate gate capacitance and charge profile for different gate biases. The device parameters are taken from a recently introduced experimental device., Comment: Accepted for presentation in 13th IEEE International Electro/Information Technology Conference (EIT), Rapid City, SD, USA, 9-11 May 2013

In this paper we propose a modified structure of TFET incorporating ferroelectric oxide as the complementary gate dielectric operating in negative capacitance zone, called the Negative Capacitance Tunnel FET (NCTFET). The proposed device effectively combines two different mechanisms of lowering the sub threshold swing (SS) for a transistor garnering a further lowered one compared to conventional TFET. A simple yet accurate analytical tunnel current model for the proposed device is also presented here. The developed analytical model demonstrates high ON current at low $V_{GS}$ and exhibits lower SS.

We propose a physically based analytical compact model to calculate Eigen energies and Wave functions which incorporates penetration effect. The model is applicable for a quantum well structure that frequently appears in modern nano-scale devices. This model is equally applicable for both silicon and III-V devices. Unlike other models already available in the literature, our model can accurately predict all the eigen energies without the inclusion of any fitting parameters. The validity of our model has been checked with numerical simulations and the results show significantly better agreement compared to the available methods.

Capacitance-Voltage (C-V) & Ballistic Current- Voltage (I-V) characteristics of Double Gate (DG) Silicon-on- Insulator (SOI) Flexible FETs having sub 35nm dimensions are obtained by self-consistent method using coupled Schrodinger- Poisson solver taking into account the quantum mechanical effects. Although, ATLAS simulations to determine current and other short channel effects in this device have been demonstrated in recent literature, C-V & Ballistic I-V characterizations by using self-consistent method are yet to be reported. C-V characteristic of this device is investigated here with the variation of bottom gate voltage. The depletion to accumulation transition point (i.e. Threshold voltage) of the C-V curve should shift in the positive direction when the bottom gate is negatively biased and our simulation results validate this phenomenon. Ballistic performance of this device has also been studied with the variation of top gate voltage., Comment: 4 pages, ICEDSA 2012 conference

In this work, we propose an explicit analytical equation to show the variation of top gate threshold voltage with respect to the JFET bottom gate voltage for a Flexible Threshold Voltage Field Effect Transistor (Flexible-FET) by solving 2-D Poisson's equation with appropriate boundary conditions, incorporating Young's parabolic approximation. The proposed model illustrates excellent match with the experimental results for both n-channel and p-channel 180nm Flexible-FETs. Threshold voltage variation with several important device parameters (oxide and silicon channel thickness, doping concentration) is observed which yields qualitative matching with results obtained from SILVACO simulations., Comment: 4 pages, EIT 2012-IUPUI conference