Related papers: Anisotropic Interlayer Force Field for Group-VI Tr…
In search of an improved strategy to form low resistance contacts to MoS2 and related semiconducting transition metal dichalcogenides, we use ab initio density functional electronic structure calculations in order to determine the…
Several layered transition metal borides can now be realized by a simple and general fabrication method [Fokwa et al.,Adv. Mater. 2018, 30, 1704181],inspiring our interest to transition metal borides monolayer. Here, we predict a new…
Transition metal dichalcogenides (TMDs) are layered materials which show excellent potential for nanoelectronic and optoelectronic applications. However, as many of the exciting features of these materials are controlled by the anharmonic…
The layered transition metal dichalcogenides (TMDs) have attracted considerable interest due to their unique electronic and optical properties. Here we report electric field induced strong electroluminescence in multi-layer MoS2 and WSe2.…
The problem of screening the Coulomb interaction between charge carriers in type II heterostructures based on transition metal dichalcogenides is Analytically solved. At a sufficiently high density of charge carriers, the density dependence…
Transition metal dichalcogenides (TMDs) are regarded as a possible materials platform for quantum information science and related device applications. In TMD monolayers, the dephasing time and inhomogeneity are crucial parameters for any…
Transition metal dichalcogenide (TMD) monolayers attract great attention due to their specific structural, electronic and mechanical properties. The formation of their lateral heterostructures allows a new degree of flexibility in…
This work presents a first-principles study of the optoelectronic properties of vertically-stacked bilayer heterostructures composed of 2D transition-metal dichalcogenides (TMDs). The calculations are performed using the density-functional…
Due to the absence of interlayer coupling and inversion symmetry, transition metal dichalcogenide (MX$_2$) semiconductor monolayers exhibit novel properties that are distinctly different from their bulk crystals such as direct optical band…
Interlayer coupling can significantly influence the physical properties of layered transition metal compounds. The superconductivity in layered Mo$_2$C systems, belonging to the emergent family of MXene, has garnered considerable attention.…
We investigate the role of long-range Coulomb interactions in $M$-valley moir\'es using the self-consistent Hartree-Fock approximation. This platform was recently proposed [Nature 643, 376 (2025) and arXiv:2411.18828 (2024)] as a new class…
This study introduces an anisotropic interfacial potential that provides an accurate description of the van der Waals (vdW) interactions between water and hexagonal boron nitride (h-BN) at their interface. Benchmarked against the strongly…
We present a density functional theory parametrized hybrid k$\cdot$p tight binding model for electronic properties of atomically thin films of transition-metal dichalcogenides, 2H-$MX_2$ ($M$=Mo, W; $X$=S, Se). We use this model to analyze…
Van der Waals (vdW) heterobilayers formed by two-dimensional (2D) transition metal dichalcogenides (TMDCs) created a promising platform for various electronic and optical properties. ab initio band results indicate that the band offset of…
We analyse van der Waals interactions between a pair of dielectrically anisotropic plane-layered media interacting across a dielectrically isotropic solvent medium. We develop a general formalism based on transfer matrices to investigate…
In-plane heterojunction tunnel field effect transistors based on monolayer transition metal dichalcogenides are studied by means of self-consistent non-equilibrium Green's functions simulations and an atomistic tight-binding Hamiltonian. We…
Two-dimensional transition metal dichalcogenides (MX2)/metal oxide heterostructures have shown unique physical properties, making them promising materials for various applications ranging from photocatalysis to solar energy conversion.…
Interlayer excitons (IXs) in hetero-bilayers of transition metal dichalcogenides (TMDs) represent an exciting emergent class of long-lived dipolar composite bosons in an atomically thin, near-ideal two-dimensional (2D) system. The…
Cross-plane thermal conductivity in homogeneous transition metal dichalcogenides (TMDs) exhibits a strong dependence on twist angle, originating from atomic reconstruction within moir\'e superlattices. This reconstruction redistributes…
Twisted multilayer transition metal dichalcogenides (TMDs) are a promising platform for realizing topological exciton phases. Here we propose that twisted TMD heterotrilayers WX$_2$/MX$_2$/WX$_2$ with layer symmetry represents a realistic…