Related papers: Diabatic Hamiltonian Construction in van der Waals…
Localized molecular orbitals are often used for the analysis of chemical bonds, but they can also serve to efficiently and comprehensibly compute linear response properties. While conventional canonical molecular orbitals provide an…
Van der Waals (vdW) materials exhibit a variety of states that can be switched with low power at low temperatures, offering a viable cryogenic "flash memory" required for the classical control electronics for solid-state quantum information…
Vertical van der Waals heterostructures of semiconducting transition metal dichalcogenides realize moir\'e systems with rich correlated electron phases and moir\'e exciton phenomena. For material combinations with small lattice mismatch and…
Photocatalysis, a promising solution for environmental challenges, relies on the generation and utilization of photogenerated charge carriers within photocatalysts. However, recombination of these carriers often limits efficiency.…
Vertically stacked van der Waals heterostructures are a lucrative platform for exploring the rich electronic and optoelectronic phenomena in two-dimensional materials. Their performance will be strongly affected by impurities and defects at…
In this article we review recent work on van der Waals (vdW) systems in which at least one of the components has strong spin-orbit coupling. We focus on a selection of vdW heterostructures to exemplify the type of interesting electronic…
Van der Waals integration enables the creation of electronic and optoelectronic devices with unprecedented performance and novel functionalities beyond the existing material limitations. However, it is typically realized using a physical…
Incommensurate heterostructures of two-dimensional (2D) materials, despite their attractive electronic behaviour, are challenging to simulate because of the absence of translation symmetry. Experimental investigations of these structures…
We demonstrate and test the adiabatic projection method, a general new framework for calculating scattering and reactions on the lattice. The method is based upon calculating a low-energy effective theory for clusters which becomes exact in…
We present a graphical analysis of the adiabatic connections underlying double-hybrid density-functional methods that employ second-order perturbation theory. Approximate adiabatic connection formulae relevant to the construction of these…
Atomically thin layered van der Waals heterostructures feature exotic and emergent optoelectronic properties. With growing interest in these novel quantum materials, the microscopic understanding of fundamental interfacial coupling…
Van der Waals heterostuctures, made from stacks of two-dimensional materials, exhibit unique light-matter interactions and are promising for novel optoelectronic devices. The performance of such devices is governed by near-field coupling…
We study the dynamical properties of point-like defects, represented by monoatomic chalcogen vacancies, in WS$_2$-graphene and MoS$_2$-graphene heterobilayers. Employing a multidisciplinary approach based on the combination of ab initio,…
Due to their unique two-dimensional nature, charge carriers in semiconducting transition metal dichalcogenides (TMDs) exhibit strong unscreened Coulomb interactions and sensitivity to defects and impurities. The versatility of van der Waals…
Compared to electronic phase transitions, structural phase transitions of crystals are challenging to control due to the energy cost of breaking dense solid bonds. Recently, however, electric field switching of stacking configuration…
The study of Berezinskii-Kosterlitz-Thouless transitions in clean, layered two-dimensional superconductors promises to provide insight into a host of novel phenomena like re-entrant vortex-dynamics, underlying unconventional metallic…
Two-dimensional crystals stack together through weak van der Waals (vdW) forces, offering unlimited possibilities to play with layer number, order and twist angle in vdW heterostructures (HSs). The realisation of high-performance…
Monolayers of transition metal dichalcogenides (TMDCs) feature exceptional optical properties that are dominated by excitons, tightly bound electron-hole pairs. Forming van der Waals heterostructures by deterministically stacking individual…
The design of stacks of layered materials in which adjacent layers interact by van der Waals forces[1] has enabled the combination of various two-dimensional crystals with different electrical, optical and mechanical properties, and the…
We use density functional theory and the van der Waals density functional (vdW-DF) method to determine the binding separation in bilayer and bulk graphane and study the changes in electronic band structure that arise with the multilayer…