相关论文: Anisotropic Interlayer Force Field for Group-VI Tr…
Van der Waals (vdW) materials have greatly expanded our design space of heterostructures by allowing individual layers to be stacked at non-equilibrium configurations, for example via control of the twist angle. Such heterostructures not…
The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport and thermoelectric properties of the 2D transition metal…
We use first-principles calculations to investigate the band structure evolution of W$X_2$/Mo$X_2$ ($X$ = S, Se) heterobilayers under a perpendicular electric field. We characterize the extent to which the type-II band alignment in these…
We study the transport properties of monolayer MX2 (M = Mo, W; X = S, Se, Te) n- and p- channel metal-oxide-semiconductor field effect transistors (MOSFETs) using full-band ballistic non-equilibrium Green's function simulations with an…
Many-body interactions in monolayer transition-metal dichalcogenides are strongly affected by their unique band structure. We study these interactions by measuring the energy shift of neutral excitons (bound electron-hole pairs) in gated…
In bilayers of two-dimensional (2D) semiconductors with stacking arrangements which lack inversion symmetry charge transfer between the layers due to layer-asymmetric interband hybridisation can generate a potential difference between the…
The influence of an external electric field on single-layer transition-metal dichalcogenides TX2 with T = Mo, W and X = S, Se (MoWSeS) have been investigated by means of density-functional theory within two-dimensional periodic boundary…
We report ab initio calculations of the dielectric function of six mono- and bilayer molybdenum dichalcogenides based in a Bethe Salpether equation+G$_0$W$_0$ ansatz, focussing on the excitonic transitions dominating the absorption spectrum…
Stacking atomic monolayers of semiconducting transition metal dichalcogenides (TMDs) has emerged as an effective way to engineer their properties. In principle, the staggered band alignment of TMD heterostructures should result in the…
Highly customizable interfaces created by van der Waals stacked 2D materials provide an extremely flexible opportunity for engineering and effectively controlling material properties. The atomic-thin nature and strong scalability of…
Bilayer moir\'e structures have attracted significant attention recently due to their spatially modulated layer degrees of freedom. However, the layer-dependent transport mechanism in the moir\'e structures is still a problem to be…
The two-dimensional transition metal carbide/nitride family (MXenes) has garnered significant attention due to their highly customizable surface functional groups. Leveraging modern material science techniques, the customizability of MXenes…
Excitons in monolayer transition-metal dichalcogenides (TMDs) have garnered significant attention because of their large binding energies due to weakly screened Coulomb interaction, and direct bandgap at the K/K$^\prime$ point in the…
Two-dimensional transition metal dichalcogenides (TMDs) usually exist in two or more structural phases with different physical properties, and can be repeatedly switched between these phases via different stimuli, making them potentially…
Dynamical mean field theory is employed to calculate the properties of multilayered inhomogeneous devices composed of semi-infinite metallic lead layers coupled via barrier planes that are made from a strongly correlated material (and can…
Transition metal dichalcogenides (TMDs) attract significant attention due to their exceptional optical, excitonic, mechanical, and electronic properties. Nanostructured multilayer TMDs were recently shown to be highly promising for…
It is assessed in detail both experimentally and theoretically how the interlayer coupling of transition metal dichalcogenides controls the electronic properties of the respective devices. Gated transition metal dichalcogenide structures…
Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D) semiconducting devices and novel phenomena. For 2D applications, their work function, ionization energy, and electron affinity are required as a function of…
Low-dimensional metal-semiconductor vertical heterostructures (VH) are promising candidates in the search of electronic devices at the extreme limits of miniaturization. Within this line of research, here we present a…
There is enormous recent interest in weak, van der Waals-type (vdW) interactions due to their fundamental relevance for two-dimensional materials and the so-called vdW heterostructures. Tackling this problem using computer simulation is…