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Topological insulators (TI), with characteristic Dirac-fermion topological surface states (TSS), have emerged as a new class of electronic materials with rich potentials for both novel physics and device applications. However, a major…
Colloidal materials of tin(II) sulfide (SnS), as a layered semiconductor with a narrow band gap, are emerging as a potential alternative to the more toxic metal chalcogenides (PbS, PbSe, CdS, CdSe) for various applications such as…
Graphene is a two-dimensional (2D) semimetal with high mobility in charge carriers due to the existence of Dirac points. Silicene is another promising material, with properties analog to graphene. Many silicon (Si) based electronic devices…
In this study, we systematically investigated the structural, mechanical, electronic and optical properties of Sn2Bi monolayer, a sheet experimentally synthesized recently [PRL, 121, 126801 (2018)] which has been hydrogenated (Sn2BiH2) to…
By combining {\it ab initio} calculations and experiments we demonstrate how the band gap of the transition metal tri-chalcogenide TiS$_3$ can be modified by inducing tensile or compressive strain. We show by numerical calculations that the…
Controlled variation of the electronic properties of 2D materials by applying strain has emerged as a promising way to design materials for customized applications. Using first principles density functional theory calculations, we show that…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
Interest in the application of thermoelectric devices for renewable energy has risen over the past decade. In this paper, we calculate the transport properties of various configurations of the transition metal dichalcogenide (TMD) MSe$_2$…
GeSe and SnSe monochalcogenide monolayers and bilayers undergo a two-dimensional phase transition from a rectangular unit cell to a square unit cell at a temperature $T_c$ well below the melting point. Its consequences on material…
We calculate from first principles the electronic structure and optical properties of a number of transition metal dichalcogenide (TMD) bilayer heterostructures consisting of MoS2 layers sandwiched with WS2, MoSe2, MoTe2, BN, or graphene…
Full-band atomistic quantum transport simulations based on first principles are employed to assess the potential of band-to-band tunneling FETs (TFETs) with a 2-D channel material as future electronic circuit components. We demonstrate that…
Several small-bandgap semiconductors are now known to have protected metallic surface states as a consequence of the topology of the bulk electron wavefunctions. The known "topological insulators" with this behavior include the important…
Energy band realignment at the interfaces between materials in heterostructures can give rise to unique electronic characteristics and non-trivial low-dimensional charge states. In a homojunction of monolayer and multilayer MoS$_2$, the…
Controlling magnetism and electronic properties of two-dimensional (2D) materials by purely electrical means is crucial and highly sought for high-efficiency spintronics devices since electric field can be easily applied locally compared…
We explore the direct to indirect band gap transitions in MX$_2$ (M= Mo/W, X= S/Se) transition metal dichalcogenides heterobilayers for different system compositions, strains, and twist angles based on first principles density functional…
The bulk tin selenide (SnSe) is the best thermoelectric material currently with the highest figure-of-merit due to the strong phonon-phonon interactions. We investigate the effect of electron-phonon coupling (EPC) on the transport…
We have performed a comprehensive first-principles study of the electronic and magnetic properties of two-dimensional (2D) transition-metal dichalcogenide (TMD) heterobilayers MX2/MoS2 (M = Mo, Cr, W, Fe, V; X = S, Se). For M = Mo, Cr, W;…
Layered hexagonal Gamma--GeSe, a new polymorph of GeSe synthesized recently, shows strikingly high electronic conductivity in its bulk form (even higher than graphite) while semiconducting in the case of monolayer (1L). In this work, by…
Low power consumption in both static and dynamic modes of operation is a key requirement in modern, highly scaled nanoelectronics. Tunneling field-effect transistors (TFETs) that exploit direct band-to-band tunneling of charges and exhibit…
Periodic stacking of topologically trivial and non-trivial layers with opposite symmetry of the valence and conduction bands induces topological interface states that, in the strong coupling limit, hybridize both across the topological and…