Pressure Dependence of Electronic, Vibrational and Optical Properties of wurtzite-Boron Nitride

TL;DR

This study investigates how pressure influences the electronic, vibrational, and optical properties of wurtzite Boron Nitride, a material with promising applications in optoelectronics and harsh environments, using first-principles calculations.

Contribution

First principles analysis of pressure effects on the electronic, vibrational, and optical properties of wurtzite Boron Nitride, advancing understanding for technological applications.

Findings

Pressure alters electronic band structure of wBN.

Vibrational modes are sensitive to pressure changes.

Optical absorption and emission properties vary with pressure.

Abstract

Wurtzite Boron Nitride ($w$BN) is a wide band gap BN polymorph with peculiar mechanical properties (hardness and stiffness). After its first synthesis in 1963 as a transformation of hexagonal BN ($h$BN) under high temperature and pressure conditions, a lot of progress have been made in order to stabilize wurtzite phase at atmospheric pressure. Today the crystallization of good quality samples is finally possible. This fact motivates our first principles study of the electronic, vibrational and light absorption and emission properties of $w$BN over a wide range of pressures. Our findings are important in view of the potential use of $w$BN as a dielectric for integration in BN-based technologies in optoelectronics and harsh environment applications.