Related papers: Density-functional study of LixMoS2 intercalates (…
Two-dimensional (2D) semiconductors are promising candidates for scaled transistors because they are immune to mobility degradation at the monolayer limit. However, sub-10 nm scaling of 2D semiconductors, such as MoS2, is limited by the…
This study presents a comprehensive first-principles investigation of the structural, electronic and optical properties of monolayer \ch{Mo_{1-x}W_xS2} alloys, systematically exploring the full compositional range ($x=0$ to $1$) using…
The intrinsic spin-dependent transport properties of two types of lateral VS2|MoS2 heterojunctions are systematically investigated using first-principles calculations, and their various nanodevices with novel properties are designed. The…
In this letter, we investigate the stable and commensurate van der Waals heterostructures of metallic and semiconducting $1H$ transition-metal dichalcogenides, NbS$_2$ and MoSe$_2$ (WSe$_2$), which possess almost the same lattice constant…
We report on the various types of Peierls like two dimensional structural modulations and relative phase stability of 2H and 1T poly-types in MoS2-ReS2 and WS2-ReS2 alloy system. Theoretical calculation predicts a polytype phase transition…
Correlated electron systems that host multiple electronic orders offer routes to multifunctional quantum materials, but strong competition between these orders often prevents their coexistence. Here we show that nanoscale, metastable…
Van der Waals (vdW) heterostructures have attracted intense interest worldwide as they offer several routes to design materials with novel features and wide-ranging applications. Unfortunately, at present, vdW heterostructures are…
The atomic-scale determination of hydrogen positions in MoSH monolayers remains experimentally challenging, and existing studies are confined to Janus-type configurations. Here, we combine high-throughput structural screening with…
High electronic transport and reasonable chemical stability of molybdenum disulfide (MoS$_2$) make it very suitable for electrochemical applications. However, its energy storage capacity is still low compared with other nanostructures. In…
Layered lithium intercalating transition metal (TM) oxides are promising cathode materials for Li-ion batteries. Here we scrutinize the recently developed strongly constrained and appropriately normed (SCAN) density functional method to…
Two-dimensional (2D) transition metal dichalcogenide (TMD) van der Waals heterostructures (vdWHs) hold promise for high-performance electronics, but their large-scale synthesis remains limited by size constraints and alloying…
Dislocations in van der Waals materials are linear defects confined to the interfaces between consecutive stoichiometric monolayers of a bulk layered crystal. Here, we present a mesoscale model for the description of interlayer dislocations…
Hydrogen and lithium functionalization of two-dimensional (2D) materials offers a promising route to enhance electronic properties and induce superconductivity. Here, we employ first-principles calculations to explore the phase stability…
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…
Van der Waals (vdW) crystals are prone to twisting, sliding, and buckling due to inherently weak interlayer interactions. While thickness-controlled vdW structures have attracted considerable attention as ultrathin semiconducting channels,…
Layered molecular materials and especially MoS2 are already accepted as promising candidates for nanoelectronics. In contrast to the bulk material, the observed electron mobility in single-layer MoS2 is unexpectedly low. Here we reveal the…
The cathode properties of Na2MTiO4 (M: transition-metal element) are investigated by means of density-functional-theory calculations. The stability between the layered structure and the disordered structure are focused in comparison with…
Interlayer misorientation in transition metal dichalcogenides alters the interlayer distance, the electronic band structure, and the vibrational modes, but, its effect on the interlayer resistance is not known. This work analyzes the…
Two-dimensional molybdenum disulfide (MoS2) is an excellent channel material for ultra-thin field effect transistors. However, high contact resistance across the metal-MoS2 interface continues to limit its widespread realization. Here,…
We characterize the electronic structure and elasticity of monolayer transition-metal dichalcogenides MX2 (M=Mo, W, Sn, Hf and X=S, Se, Te) with 2H and 1T structures using fully relativistic first principles calculations based on density…