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Superconducting layered transition metal dichalcogenides (TMDs) stand out among other superconductors due to the tunable nature of the superconducting transition, coexistence with other collective electronic excitations (charge density…

Transition metal dichalcogenides offer unprecedented versatility to engineer 2D materials with tailored properties to explore novel structural and electronic phase transitions. In this work, we present the atomic-scale evolution of the…

We present a self-interaction-corrected (SIC) density-functional-theory (DFT) approach for the description of systems with an unpaired electron or hole such as spin 1/2 defect-centers in solids or radicals. Our functional is…

In this paper, we studied the structural and electronic properties of MoSe$_2$ monolayer in its pure and doped forms, using the density functional theory (DFT), and the calculations were performed using Quantum Espresso (QE) software…

We demonstrate how hybridization between a two-dimensional material and its substrate can lead to an apparent heavy doping, using the example of monolayer TaS$_2$ grown on Au(111). Combining $\textit{ab-initio}$ calculations, scanning…

In recent years, layered transition-metal dichalcogenides (TMDs) have attracted considerable attention because of their rich physics; for example, these materials exhibit superconductivity, charge density waves, and the valley Hall effect.…

The thermoelectric properties and electronic band structures for Se-doped Co3SnInS2 were examined. The parent compound of this material (Co3Sn2S2) has two kinds of Sn sites (Sn1 and Sn2 sites). The density functional theory (DFT)…

Recent advances in two-dimensional (2D) crystals make it possible to realize an ideal interface structure that is required for device applications. Specifically, a p-n junction made of 2D crystals is predicted to exhibit an atomically…

Recently, phosphorene electronic and optoelectronic prototype devices have been fabricated with various metal electrodes. We systematically explore for the first time the contact properties of monolayer (ML) phosphorene with a series of…

With help of ab initio density functional theory calculation, DFT+U, and hybrid functional HSE06, we revisit the layer dependent electronic structure and magnetic properties of pristine and 3d transition metal Cr doped MoS$_2$ monolayer and…

A low Schottky barrier height (SBH) at source/drain contact is essential for achieving high drive current in atomic layer MoS2 channel based field-effect transistors. Approaches such as choosing metals with appropriate work functions and…

Many-body instabilities and topological physics are two attractive topics in condensed matter physics. It is intriguing to explore the interplay between these phenomena in a single quantum material. Here, using the prototypical charge…

Tungsten diselenide (WSe2) emerges as a promising thermoelectric (TE) candidate due to its high thermopower (S), cost-effectiveness, and environmentally friendly characteristics. However, pristine WSe2 exhibits limited electrical…

Spontaneous formation of charge density wave (CDW) superstructures in monolayers (MLs) of a two-dimensional (2D) crystal lattice is fundamental in understanding its complex quantum states. We report a successful top-down liquid phase…

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…

The electronic and the structural properties of two dimensional van der Waals metal/semiconductor heterostructures have been investigated through first-principles calculations. We have considered the recently synthesized borophene [Science…

GaN based high electron mobility transistors show promise in numerous device applications which elicits the need for accurate models of bulk, surface, and interface electronic properties. We detail here a hybrid density functional theory…

Using density-functional theory calculations, the atomic and electronic structure of single-layer WS_2 attached to Zr and Co contacts are determined. Both metals form stable interfaces that are promising as contacts for injection of n-type…

The accessibility of both n-type and p-type MoS2 FET is necessary for complementary device applications involving MoS2. However, MoS2 PFET is rarely achieved due to pinning effect resulting high Rc at metal-MoS2 interface and the inherently…

The van der Waals (vdW) ferromagnet 1T-CrTe2 is an emerging spintronics platform, notable for its high Curie temperature (Tc) and intriguing transport properties. However, the fundamental interplay between the electron correlations and…