Predicting Psi-BN: computational insights into its mechanical, electronic, and optical characteristics

TL;DR

This study uses density functional theory to predict and analyze the mechanical, electronic, and optical properties of a novel two-dimensional boron nitride material called Psi-BN, highlighting its stability and potential UV applications.

Contribution

First computational investigation of Psi-BN's properties, revealing its stability, electronic band gap, and optical activity, expanding the understanding of 2D boron nitride materials.

Findings

Psi-BN has a band gap of 4.59 eV.

It exhibits excellent structural and dynamic stability.

Possesses strong ultraviolet activity.

Abstract

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, Psi-graphene is a stable two-dimensional carbon allotrope composed of 5-6-7 carbon rings theoretically predicted recently. Using density functional theory (DFT) calculations, we explored its boron nitride counterpart's mechanical, electronic, and optical characteristics (Psi-BN). Our results indicate that Psi-BN possesses a band gap of 4.59 eV at the HSE06 level. Phonon calculations and ab initio molecular dynamics simulations demonstrated that this material has excellent structural and dynamic stability. Moreover, its formation energy is -7.48 eV. Psi-BN exhibited strong ultraviolet activity, suggesting its potential as an efficient UV collector. Furthermore, we determined critical mechanical properties of Psi-BN, such as the elastic stiffness constants, Young's modulus (250-300 GPa), and Poisson ratio (0.7), providing valuable insights into its mechanical behavior.