Related papers: First-principles study of a novel superhard boron …
The formation of a Schottky barrier at the interface between a metal and hexagonal boron nitride (h-BN) is studied using density functional theory. For metals whose work functions range from 4.2 to 6.0 eV, we find Schottky barrier heights…
Applying long wavelength periodic potentials on quantum materials has recently been demonstrated to be a promising pathway for engineering novel quantum phases of matter. Here, we utilize twisted bilayer boron nitride (BN) as a moir\'e…
Hexagonal boron nitride (h-BN) is a tantalizing material for solid-state quantum engineering. Analogously to three-dimensional wide-bandgap semiconductors like diamond, h-BN hosts isolated defects exhibiting visible fluorescence, and the…
We report the first observation of substitutional silicon atoms in single-layer hexagonal boron nitride (h-BN) using aberration corrected scanning transmission electron microscopy (STEM). The medium angle annular dark field (MAADF) images…
This paper presents a systematic study of two and one dimensional honeycomb structure of boron nitride (BN) using first-principles plane wave method. Two-dimensional (2D) graphene like BN is a wide band gap semiconductor with ionic bonding.…
Through the use of perturbation theory, in this work we develop a method which allows for a substantial reduction in the size of the plane-wave basis used in density-functional calculations. This method may be used for both pseudopotentials…
Computational materials are pivotal in advancing our understanding of distinct material classes and their properties, offering valuable insights in predicting novel structures and complementing experimental approaches. In this context,…
Based on DFT calculation, we predict that BiCN, i.e., bilayer Bi films passivated with -CN group, is a novel 2D Bi-based material with highly thermodynamic stability, and demonstrate that it is also a new kind of 2D TI with a giant SOC gap…
The boron nitride (BN) analogue of 8-16-4 graphyne, termed SBNyne, is proposed for the first time. Its physical properties were explored using first-principles calculations and classical molecular dynamics (MD) simulations. Thermal…
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) are the subject of intense investigation for applications in optics, electronics, catalysis, and energy storage. Their optical and electronic properties can be significantly…
Graphite and hexagonal boron nitride (h-BN) are two prominent members of the family of layered materials possessing a hexagonal lattice. While graphite has non-polar homo-nuclear C-C intra-layer bonds, h-BN presents highly polar B-N bonds…
The hybrid graphene - hexagonal boron nitride (G-hBN) systems offer new routes in the design of nanoscale electronic devices. Using {\it ab initio} density functional theory calculations we investigate the dynamics of zig-zag nanoribbons a…
We present observations of the insulator-superconductor transition in ultrathin films of Bi on amorphous quartz, quartz coated with Ge, and for the first time, solid xenon condensed on quartz. The relative permeability $\epsilon_r$ ranges…
Atomically thin hexagonal boron nitride (h-BN) is often regarded as an elastic film that is impermeable to gases. The high stabilities in thermal and chemical properties allow h-BN to serve as a gas barrier under extreme conditions.In this…
The thermoelectric properties of in plane heterostructures made of Graphene and hexagonal Boron Nitride (BN) have been investigated by means of atomistic simulation. The heterostructures consist in armchair graphene nanoribbons to the sides…
Silicene is a promising 2D Dirac material as a building block for van der Waals heterostructures (vdWHs). Here we investigate the electronic properties of hexagonal boron nitride/silicene (BN/Si) vdWHs using first-principles calculations.…
High pressure Raman experiments on Boron Nitride multi-walled nanotubes show that the intensity of the vibrational mode at ~ 1367 cm-1 vanishes at ~ 12 GPa and it does not recover under decompression. In comparison, the high pressure Raman…
We examine the effect of a hexagonal boron nitride (hBN) substrate on electron transport through graphene nanojunctions just before gap formation. Junctions in vacuum and on hBN are formed using classical molecular dynamics to create…
We report on picosecond UV-laser processing of hexagonal boron nitride (hBN) at moderately high pressures above 500 bar. The main effect is specific to the ambient gas and laser pulse duration in the ablation regime: when samples are…
Hexagonal boron nitride (hBN) has emerged as a significant material for quantum sensing, particularly due to its ability to host spin active defects, such as the negatively charged boron vacancy (V$_\mathrm{B}^-$ center). The optical…