Electronic, optical, vibrational and thermodynamic properties of phaBN structure: a first principles study

TL;DR

This study introduces a new 2D boron nitride structure called phaBN, analyzing its electronic, optical, vibrational, and thermodynamic properties using first-principles calculations, revealing its semiconducting nature and stability.

Contribution

It proposes a novel phaBN structure based on a pentagon-hexagon-heptagon ring pattern and characterizes its properties using density functional theory for the first time.

Findings

phaBN has a 2.739 eV energy gap, indicating semiconducting behavior

The structure exhibits specific optical absorption features

Vibrational and thermodynamic analyses confirm its stability

Abstract

In 2015, a new two dimensional (2D) carbon allotrope, called phagraphene, was theoretically proposed. Based on this structure, we propose here a new boron nitride structure called phaBN. It is composed by three types of rings: pentagons, hexagons and heptagons. We investigate the electronic, optical, vibrational and thermodynamic properties of phaBN using first-principles calculations in a density functional theory (DFT) framework. Our calculations revealed that the phaBN has an energy gap of 2.739 eV, which is almost half of the energy gap of the hexagonal boron nitride (h-BN), thus being a semiconductor material. By means of the optical, vibrational and thermodynamic properties, it was possible to observe the absorption interval, the stability of the structure and its formation process, respectively.