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The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
Transition-metal dichalcogenides (TMDCs) are important class of two-dimensional (2D) layered materials for electronic and optoelectronic applications, due to their ultimate body thickness, sizable and tunable bandgap, and decent theoretical…
We report computational uncertainties in Boltzmann Transport Equation (BTE)-based lattice thermal conductivity prediction of 50 diverse semiconductors from the use of different BTE solvers (ShengBTE, Phono3Py, and in-house code) and…
Layered Zintl compounds exhibit significant tunability of thermoelectric (TE) parameters facilitated by their multiple elemental combinations and flexibility in stacking order within the layers. In this work, the effect of stacking order on…
Electron transport in bilayer graphene is studied by using a first principles analysis and theMonte Carlo simulation under conditions relevant to potential applications. While the intrinsic properties are found to be much less desirable in…
Viscosity is a fundamental property of liquid lubricants, yet it is challenging to determine accurately, especially at high pressures. Although equilibrium molecular dynamics (EMD) simulations are a promising alternative to…
Two-dimensional electron systems (2DESs) confined to the surface of narrowband semiconductors have attracted great interest since they can easily integrate with superconductivity (or ferromagnetism) enabling new possibilities in hybrid…
Effect of spin-orbit coupling (SOC) on Dirac electrons in the organic conductor $\alpha$-(BETS)$_2$I$_3$ [BETS = bis(ethylenedithio)tetraselenafulvalene] has been examined by calculating electric conductivity and spin magnetic…
Tuning physical properties of transition metal dichalcogenide (TMD) monolayers by strain engineering have most widely studied, and recently Janus TMD monolayer MoSSe has been synthesized. In this work, we systematically study biaxial strain…
We present ab initio electronic structure calculations based on density functional theory for the thermoelectric properties of Bi$_2$Te$_3$ films. Conductivity and thermopower are computed in the diffusive limit of transport based on the…
MXenes, a family of layered transition metal carbides and nitrides, have shown great promise for use in emerging electrochemical energy storage devices, including batteries and supercapacitors. MXene surfaces are terminated by mixed -O, -F…
The electron-phonon interaction and related transport properties are investigated in monolayer silicene and MoS2 by using a density functional theory calculation combined with a full-band Monte Carlo analysis. In the case of silicene, the…
We study a newly predicted layered-ternary compound Ti4SiN3 in its {\alpha}- and {\beta}-phases. We calculate their mechanical, electronic and optical properties and then compare these with those of other compounds M4AX3 (M = V, Ti, Ta; A =…
Understanding the electronic transport properties of layered, van der Waals transition metal halides (TMHs) and chalcogenides is a highly active research topic today. Of particular interest is the evolution of those properties with changing…
Layered two-dimensional (2D) materials exhibit unique properties, expanding opportunities in material design. We investigate MX$_2$ transition metal dichalcogenides (TMDCs) (M = Mo, W; X = S, Se, Te) in homo- and heterobilayers with…
Controlling interlayer excitons in van der Waals heterostructures holds promise for exploring Bose-Einstein condensates and developing novel optoelectronic applications, such as excitonic integrated circuits. Despite intensive studies,…
This article reviews recent theoretical and experimental work on transport due to the surface states of three-dimensional topological insulators. The theoretical focus is on longitudinal transport in the presence of an electric field,…
Graphene has emerged as a paradigmatic material in condensed matter physics due to its exceptional electronic, mechanical, and thermal properties. A deep understanding of its thermoelectric transport behavior is crucial for the development…
The strain effect on electronic structure and thermoelectric properties of Higher Manganese Silicides (HMSs) Mn4Si7 was studied using Density Functional Theory (DFT) and through solving Boltzman Transport Equation (BTE). We found that the…
We present a conceptually simple method for treating electron-phonon scattering and phonon limited mobilities. By combining Green's function based transport calculations and molecular dynamics (MD), we obtain a temperature dependent…