Related papers: Machine-Learning Interatomic Potential for Twisted…
Optically-active spin defects in hexagonal boron nitride (hBN) are promising quantum systems for the design of two-dimensional quantum sensing units offering optimal proximity to the sample being probed. In this work, we first demonstrate…
A global trend to miniaturization and multiwavelength performance of nanophotonic devices drives research on novel phenomena, such as bound states in the continuum and Mietronics, as well as the survey for high-refractive index and strongly…
The production of high-quality two-dimensional (2D) materials is essential for the ultimate performance of single layers and their hybrids. Hexagonal boron nitride (h-BN) is foreseen to become the key 2D hybrid and packaging material since…
Boron vacancies (VB${^-}$) in hexagonal boron-nitride (hBN) have sparked great interest in recent years, due to their electronic spin properties. Since hBN can be readily integrated into devices where it interfaces a huge variety of other…
The relative orientation of successive sheets, i.e. the stacking sequence, in layered two-dimensional materials is central to the electronic, thermal, and mechanical properties of the material. Often different stacking sequences have…
Very recently, ferroelectric polarization in staggered bilayer hexagonal boron nitride (BBN) and its novel sliding inversion mechanism was reported experimentally (Science 2021, 372, 1458; 2021, 372, 1462), which paves a new way to realize…
We examine the electronic structure of recently fabricated in-plane heterojunctions of zigzag graphene nanoribbons embedded in hexagonal boron nitride. We focus on hitherto unexplored interface configurations in which both edges of the…
Hexagonal boron nitride (hBN) has been experimentally shown to exhibit room-temperature single-photon emission. This emission is attributed to defect states in the wide band-gap of hBN, which allow new optical transitions between these…
We study defect energy levels in hexagonal boron-nitride with varying number of layers using a fragment many-body $GW$ formalism, taking as examples the paradigmatic carbon-dimer and $C_BV_N$ defects. We show that a single layer can be…
Stacking mismatches in hexagonal boron nitride (h-BN) nanostructures affect their photonic, mechanical, and thermal properties. To access information about the stacked configuration of layered ensembles, highly sophisticated techniques like…
Dielectrics are insulating materials used in many different electronic devices and play an important role in all of them. Current advanced electronic devices use dielectric materials with a high dielectric constant and avoid high leakage…
Twisted layered van-der-Waals materials often exhibit unique electronic and optical properties absent in their non-twisted counterparts. Unfortunately, predicting such properties is hindered by the difficulty in determining the atomic…
Imaging and spectroscopy performed in a low-voltage scanning transmission electron microscope (LV-STEM) are used to characterize the structure and chemical properties of boron-terminated tetravacancies in hexagonal boron nitride (h-BN). We…
Recent developments in the technology of van der Waals heterostructures made from two-dimensional atomic crystals have already led to the observation of new physical phenomena, such as the metal-insulator transition and Coulomb drag, and to…
We present a physically motivated strategy for the construction of training sets for transferable machine learning interatomic potentials. It is based on a systematic exploration of all possible space groups in random crystal structures,…
The interlayer sliding energy landscape of hexagonal boron nitride (h-BN) is investigated via a van der Waals corrected density functional theory approach. It is found that the main role of the van der Waals forces is to "anchor" the layers…
We study the electronic structure and magnetic properties of h-BN triangular clusters embedded in graphene supercells. We find that, depending on the sizes of the clusters and the graphene separation region between them, spin polarization…
Efficient nanophotonic devices are essential for applications in quantum networking, optical information processing, sensing, and nonlinear optics. Extensive research efforts have focused on integrating two-dimensional (2D) materials into…
Group theory and density functional theory methods are combined to obtain compact and accurate $k\cdot p$ Hamiltonians that describe the bandstructures around the $K$ and $\Gamma$ points for the 2D material hexagonal boron arsenide (h-BAs)…
Hexagonal boron nitride (hBN) presents valuable intrinsic properties and attracts considerable attention for the development of novel two-dimensional (2D) materials-based technologies. Even though huge efforts have been made to improve the…