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At the few-atom-thick limit, transition metal dichalcogenides (TMDs) exhibit a host of attractive electronic optical, and structural properties. The possibility to pattern these properties has a great impact on applied and fundamental…

Two-dimensional (2D) materials for their versatile band structures and strictly 2D nature have attracted considerable attention over the past decade. Graphene is a robust material for spintronics owing to its weak spin-orbit and hyperfine…

Heterostructures are ubiquitous in many optoelectronic devices and as photocatalysts. One of the key features of a heterojunction is the proper band alignment between the two materials. Estimation of the correct relative band positions with…

Increasing demands for renewable sources of energy has been a major driving force for developing efficient thermoelectric materials. Two-dimensional (2D) transition-metal dichalcogenides (TMDC) have emerged as promising candidates for…

Recent renewed interest in layered transition metal dichalcogenides stems from the exotic electronic phases predicted and observed in the single- and few-layer limit. Realizing these electronic phases requires preserving the desired…

Monolayer transition metal dichalcogenides $MX_2$ ($M$ = Mo,W and $X$ = Te, Se, S) in 1T' structure were predicted to be quantum spin Hall insulators based on first-principles calculations, which were quickly confirmed by multiple…

Two-dimensional (2D) heterostructures reveal novel physicochemical phenomena at different length scales, that are highly desirable for technological applications. We present a comprehensive density functional theory study of van der Waals…

Atomically thin polycrystalline transition-metal dichalcogenides (TMDs) are relevant to both fundamental science investigation and applications. TMD thin-films present uniquely difficult challenges to effective nanoscale crystalline…

Transition metal dichalcogenides (TMDs) in the $1T$ polymorph are subject to a rich variety of periodic lattice distortions, often referred to as charge density waves (CDW) when not too strong. We study from first principles the fermiology…

The 2D semiconducting transition metal dichalcogenides (e.g., WS2) host strong coupling between various degrees of freedom leading to potential applications in next-generation device applications including optoelectronics. Such applications…

Transition metal dichalcogenides (TMDCs) belong to technologically important compounds. We have explored the structural, elastic, bonding, optoelectronic and some thermo-physical properties of ZrX2 (X = S, Se, Te) TMDCs in details via…

Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model…

The structural, elastic and electronic properties of two-dimensional (2D) titanium carbide/nitride based pristine (Tin+1Cn/Tin+1Nn) and functionalized MXenes (Tin+1CnT2/Tin+1NnT2, T stands for the terminal groups: -F, -O and -OH, n = 1, 2,…

The capacity to manipulate magnetization in two-dimensional dilute magnetic semiconductors (2D-DMSs) using light, specifically in magnetically doped transition metal dichalcogenide (TMD) monolayers (M-doped TX2, where M = V, Fe, Cr; T = W,…

Transition metal dichalcogenides (TMDs) display a rich variety of instabilities such as spin and charge orders, Ising superconductivity and topological properties. Their physical properties can be controlled by doping in electric…

The bulk phase of transition metal nitrides (TMNs) has long been a subject of extensive investigation due to their utility as coating materials, electrocatalysts, and diffusion barriers, attributed to their high conductivity and refractory…

Charge injection mechanism from contact electrodes into two-dimensional (2D) dichalcogenides is an essential topic for exploiting electronics based on 2D channels, but remains not well understood. Here, low-work-function metal ytterbium…

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…

Exciton dissociation plays a crucial role in the performance of optoelectronic devices based on two-dimensional (2D) transition metal dichalcogenides (TMDs). In this work, we investigate the effect of an in-plane electric field on the…

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…