Related papers: Identifying the nature of interaction between LiBH…
High contact resistance remains a central obstacle to the integration of two-dimensional (2D) semiconductors in electronic devices. Recent advances have demonstrated that contact performance can be dramatically improved through interface…
Some meta-stable polymorphs of bismuth monolayer (bismuthene) can host topologically nontrivial phases. However, it remains unclear if these polymorphs can become stable through interaction with a substrate, whether their topological…
We present a theoretical study of wetting phenomena and interactions between liquid-vapor interfaces based on the density functional theory. The focus is mostly on the impact of long-range van der Waals interactions both within the fluid…
In recent years, van der Waals (vdW) heterostructures and homostructures, which consist of stacks of two-dimensional (2D) materials, have risen to prominence due to their association with exotic quantum phenomena. Atomistic scale relaxation…
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…
Semiconductor heterostructures form the cornerstone of many electronic and optoelectronic devices and are traditionally fabricated using epitaxial growth techniques. More recently, heterostructures have also been obtained by vertical…
Understanding charge transfer (CT) between two chemical entities and subsequent change in their charge densities is essential not only for molecular species but also for various low-dimensional materials. Because of their extremely high…
Hexagonal boron nitride (hBN) flakes are key building blocks for encapsulating two-dimensional (2D) materials, providing atomically flat surfaces and an excellent dielectric environment for high-mobility field-effect transistors and…
Anisotropic dipole-dipole interactions between ultracold dipolar fermions break the symmetry of the Fermi surface and thereby deform it. Here we demonstrate that such a Fermi surface deformation induces a topological phase transition --…
Graphene on $L1_0$-FePd(001), which has been experimentally studied in recent years, is a heterogeneous interface with a significant lattice symmetry mismatch between the honeycomb structure of graphene and tetragonal alloy surface. In this…
The long-range quadrupole-quadrupole ($\sim R^{-5}$) and leading dispersion ($\sim R^{-6}$) interactions between all pairs of excited Hg($6s6p$) $^3P_0$, $^3P_1$, $^3P_2$, and $^1P_1$ atoms are determined. The quadrupole moments are…
Van der Waals heterostructures composed of transition metal dichalcogenide monolayers (TMDs) are characterized by their truly rich excitonic properties which are determined by their structural, geometric and electronic properties: In…
van der Waals stacking of two-dimensional (2D) materials offers a powerful platform for engineering material interfaces with tailored electronic and optical properties. While most van der Waals multilayers have featured inorganic…
We introduce a novel planar tunneling architecture for van der Waals heterostructures based on via contacts, namely metallic contacts embedded into through-holes in hexagonal boron nitride ($h$BN). We use the via-based tunneling method to…
Lateral superlattices in 2D materials are emerging as a powerful platform for exploring novel quantum phenomena, which can be realized through the proximity coupling in forming moir\'e pattern with another layer. This approach, however, is…
Van de Waals heterostructures (VDWH) is an emerging strategy to engineer the electronic properties of two-dimensional (2D) material systems. Motivated by the recent discovery of MoSi$_2$N$_4$ - a synthetic septuple-layered 2D semiconductor…
Van der Waals heterostructures constitute a platform for investigating intriguing many-body quantum phenomena. In particular, transition-metal dichalcogenide (TMD) hetero-bilayers host long-lived interlayer excitons which exhibit permanent…
Bilayer graphene field-effect transistors (BLG-FETs), unlike conventional semiconductors, are greatly sensitive to potential fluctuations due to the charged impurities in high-k gate stacks since the potential difference between two layers…
The dielectric effects of a substrate have been shown to be important in modulating the electronic properties of an adsorbate, especially in van der Waals heterostructures. Here, using the first-principles dielectric embedding $GW$ approach…
Controlling interlayer excitons in van der Waals heterostructures holds promise for exploring Bose-Einstein condensates and developing novel optoelectronic applications, such as excitonic integrated circuits. Despite intensive studies,…