First-principles study of optical properties of monolayer h-BN and its defect structures under equibiaxial strain

CY Wang, SR Li, SF Wang, PX Zhao, RS Zhuo - Applied Physics A, 2022 - Springer
The electronic structure and optical properties of monolayer h-BN were investigated using
first-principles calculations. Intrinsic monolayer h-BN is a wide-bandgap semiconductor …

Negative differential friction in van der Waals layered materials: The role of interlayer quasibonding repulsion

XY Li, XH Lv, YJ Zhang, YM Gao, H Zhang, CD Jin… - Physical Review B, 2024 - APS
The emergence of negative differential friction (NDF) in two-dimensional (2D) layered
materials, which does not obey the classical Da Vinci–Amontons law of friction, has attracted …

First-principle study on the photoelectric properties of monolayer h-BN under different strain types

SR Li, H Wang, CY Wang, PX Zhao, CF Zhang… - Journal of Molecular …, 2024 - Springer
Context Two-dimensional materials are a new and promising research field in materials
science. This is mainly attributed to their unique photoelectric and chemical properties. In …

Analysis of the microscopic mechanism of the stacking stability of h-BN on a metal substrate under external force

Y Niu, W He, Z Lu - Surfaces and Interfaces, 2023 - Elsevier
Nanoelectromechanical systems (NEMS) based on layered materials often rely on
mechanical deformation, which involves relative sliding between layers. And the charge …

A link to connect the friction properties calculated under constant load and constant interface distance models

Y Wang, M Li, W He, Z Lu - Materials Today Communications, 2023 - Elsevier
There are two models to calculate friction properties with the DFT, which are constant load
model (CLM) and constant interface distance model (CDM). Although the CLM is closer to …