Related papers: First-principles study of a novel superhard boron …
Boron nitride structures have excellent thermal and chemical stabilities. Based on state-of-art theoretical calculations, we propose a wide gap semiconducting BN crystal with a three-dimensional hyperhoneycomb structure (Hp-BN), which is…
First-principles investigations on the edge energies and edge stresses of single-layer hexagonal boron-nitride (BN) are presented. The armchair edges of BN nanoribbons (BNNRs) are more stable in energy than zigzag ones. Armchair BNNRs are…
The Vickers hardness of polycrystalline {\gamma}-B was measured using a diamond indentation method. The elastic properties of polycrystalline {\gamma}-B (B=213.9 GPa, G=227.2 GPa, and E=503.3 GPa) were determined using ultrasonic…
Heterointerfaces of cubic boron nitride (cBN) with diamond have garnered significant interest due to their ultra-wide bandgaps and small lattice mismatch ($\sim1.5$\%), offering promising advancements in high-power and high-frequency…
We report the mechanical properties of cubic boron nitride (c-BN) and diamond under the combined impact of dynamical pressure and temperature, calculated using ab initio molecular dynamics. Our study revealed a pronounced sensitivity of the…
Hexagonal boron nitride (hBN) is an emerging layered material that plays a key role in a variety of two-dimensional devices, and has potential applications in nanophotonics and nanomechanics. Here, we demonstrate the first cavity…
Hexagonal boron nitride (hBN) is a wide bandgap van der Waals material that is emerging as a powerful platform for quantum optics and nanophotonics. In this work, we demonstrate whispering gallery mode silica microresonators hybridized with…
The transition metal nitride BaHfN$_2$, which consists of weakly bonded neutral slabs of closed shell ions, has structural and chemical similarities to other layered nitrides which have impressive superconducting T$_c$ when electron doped:…
We have investigated the structural stability of a binary compound TiSn in the zincblende symmetry. The phonon dispersion studies confirms that, TiSn with a nominal composition of 1:1 can exist in zincblende form. No imaginary frequencies…
The thermal conductivity of suspended few-layer hexagonal boron nitride (h-BN) was measured using a micro-bridge device with built-in resistance thermometers. Based on the measured thermal resistance values of 11-12 atomic layer h-BN…
We combine electron energy-loss spectroscopy and first-principles calculations based on density-functional theory (DFT) to identify the lowest indirect exciton state in the in-plane charge response of hexagonal boron nitride (h-BN) single…
Hexagonal boron nitride (h-BN) has long been recognized as an ideal substrate for electronic devices due to its dangling-bond-free surface, insulating nature and thermal/chemical stability. Therefore, to analyse the lattice structure and…
Noting the structural relationships between phases of carbon and boron carbide with phases of boron nitride and boron subnitride, we investigate their mutual solubilities using a combination of first principles total energies supplemented…
Transition metal nitrides have been suggested to have both high hardness and good thermal stability with large potential application value, but so far stable superhard transition metal nitrides have not been synthesized. Here, with our…
Hexagonal boron nitride (hBN) is a layered dielectric material with a wide range of applications in optics and photonics. In this work, we demonstrate a fabrication method for few-layer hBN flakes with areas up to 5000 $\rm \mu m$. We show…
Stable compounds in the V-N system are systematically searched and four new high-pressure phases are found, including C2/m-V$_9$N, Pbam-V$_5$N$_2$, Pnma-V$_2$N and I4/mcm-VN$_2$. V$_2$N undergoes a phase transition from…
A new dislocation structure-square-octagon pair (4|8) is discovered in two-dimensional boron nitride (h-BN), via first-principles calculations. It has lower energy than corresponding pentagon-heptagon pairs (5|7), which contain unfavorable…
Principal characteristics of interlayer interaction and relative motion of hexagonal boron nitride (h-BN) layers are investigated by the first-principles method taking into account van der Waals interactions. Dependences of the interlayer…
We examine the effects produced by replacing B-B interlayer bonds by C-C bonds in AlMgB14-related boron network on its mechanical properties. The elastic constants, Vickers hardness and shear strength are evaluated by means of first…
We investigate the adsorption of the nucleic acid bases, adenine (A), guanine (G), cytosine (C), thymine (T) and uracil (U) on the outer wall of a high curvature semiconducting single-walled boron nitride nanotube (BNNT) by first principles…