Structural, electronic, and optical properties of the PAI-BN monolayer: A first-principles study

Abstract

We have applied first-principles calculations to investigate the structural, electronic, and optical properties of the boron nitride structure, PAI-BN, which is composed of pentagonal, hexagonal, and heptagonal rings. We have found that this structure exhibits dynamic and thermal stability and its energy is slightly higher than that obtained for hexagonal boron nitride (h-BN) monolayer. Our calculations for the electronic structure have shown that PAI-BN presents a bandgap of 2.50 eV, which is approximately half that of the h-BN bandgap, thus presenting a semiconductor behavior. Furthermore, we have found, from optical absorption results, that PAI-BN is transparent in the infrared and visible regions, absorbing only in the ultraviolet region. Therefore, based on these results, we can consider the possibility of applications of this nanostructure in electronic and optoelectronic devices.