Related papers: Charge transfer due to defects in hexagonal boron …

Spin defects in two-dimensional materials hold significant potential for quantum information technologies and sensing applications. The negatively charged boron vacancy (VB-) in hexagonal boron nitride (hBN) has attracted considerable…

We study the interfacial thermal conductance of grain boundaries (GBs) between monolayer graphene and hexagonal boron nitride (h-BN) sheets using a combined atomistic approach. First, realistic samples containing graphene/h-BN GBs with…

Using periodic DFT, we examined the adsorption of NO2, NH3, and O3 on the h-BN side of a graphene/h-BN heterostructure designed as a model gas sensor material. The h-BN overlayer serves both as an active adsorption surface and as protection…

Atomically thin monolayers of graphene show excellent electronic properties which have led to a great deal of research on their use in nanoscale devices. However, heat management of such nanoscale devices is essential in order to improve…

A novel nanoelectronic device is constructed by graphyne that is robustly connected between graphene electrodes, where graphyne is composed of hexagonal carbon rings and carbon chains. Owing to similarities between the bond lengths and unit…

Interference of double moire patterns of graphene (G) encapsulated by hexagonal boron nitride (BN) can alter the electronic structure features near the primary/secondary Dirac points and the electron-hole symmetry introduced by a single…

Graphene has received a great deal of attention and this has more recently extended to boron nitride sheets (BNS) with a similar structure. Both have hexagonal lattices and it is only the alternation of atoms in boron nitride, which changes…

We investigate charge transfer in prototypical molecular donor-acceptor compounds using hybrid density functional theory (DFT) and the GW approximation at the perturbative level (G0W0) and at full self-consistency (sc-GW). For the systems…

Graphene sheets encapsulated between hexagonal Boron Nitride (hBN) slabs display superb electronic properties due to very limited scattering from extrinsic disorder sources such as Coulomb impurities and corrugations. Such samples are…

In this Letter, we derive an effective theory of graphene on a hexagonal Boron Nitride (h-BN) substrate. We show that the h-BN substrate generically opens a spectral gap in graphene despite the lattice mismatch. The origin of that gap is…

All local electronic properties of graphene on a hexagonal boron nitride (hBN) substrate exhibit spatial moir\'e patterns related to lattice constant and orientation differences between shared triangular Bravais lattices. We apply a…

We demonstrate that the valence energy-loss function of hexagonal boron nitride (hBN) displays a strong anisotropy in shape, excitation energy and dispersion for momentum transfer q parallel or perpendicular to the hBN layers. This is…

The interaction between a graphene layer and a hexagonal Boron Nitride (hBN) substrate induces lateral displacements and strains in the graphene layer. The displacements lead to the appearance of commensurate regions and the existence of an…

The practical implementation of lithium-metal anodes has been hindered by uncontrollable dendrite formation and interfacial instability. This study presents a defect-engineering approach of a chemically stable and electrically insulating…

The doping of graphene to tune its electronic structure is essential for its further use in carbon based electronics. Adapting strategies from classical silicon based semiconductor technology, we use the incorporation of heteroatoms in the…

Nitrogen-doped epitaxial graphene grown on SiC(000?1) was prepared by exposing the surface to an atomic nitrogen flux. Using Scanning Tunneling Microscopy (STM) and Spectroscopy (STS), supported by Density Functional Theory (DFT)…

Recently, numerous techniques have been reported for generating optically active defects in exfoliated hexagonal boron nitride (hBN), which hold transformative potential for quantum photonic devices. However, achieving on-demand generation…

We present theoretical studies of morphology, stability, and electronic structure of monolayer hexagonal CBN alloys with rich content of h-BN and carbon concentration not exceeding 50 %. Our studies are based on the bond order type of the…

We investigate interlayer adhesion and relaxation at interfaces between graphene and hexagonal boron nitride (hBN) monolayers in van der Waals heterostructures. The adhesion potential between graphene and hBN is calculated as a function of…

We present a benchmarking protocol that combines the characterization of boron nitride (BN) crystals and films with the evaluation of the electronic properties of graphene on these substrates. Our study includes hBN crystals grown under…