The large absorption coefficient and photoconductivity of oP12-FeB2 high hard material: A first-principles study

Abstract

The structural, electronic and optical properties of the high hard structure oP12-FeB 2 have been investigated. The geometrical and electronic properties are calculated by using density functional theory (DFT) and the projector-augmented wave pseudo-potentials. The calculations of the band energy structure and the optical properties are accurately carried out by using Bethee Salpeter equation (BSE) based on the Green's Function calculations. The absorption, reflectivity, refractivity, and photoconductivity are determined. The results with GW+BSE methods indicate that the optical properties demonstrate several novel characteristics, providing a theoretical reference for high hard semiconductor oP12-FeB 2 as a potential optical material. The mechanism of novel optical properties is explored with the density of states based on GGA+PBE calculations.

Quasi-Two-Dimensional Nanostructures from AlB2-Type Metal Borides: Physicochemical Insights and Emerging Trends

“…Therefore, several new opportunities for researchers are available to successfully realize the great potential that this class of materials has to offer. Theoretical reports have already predicted these borides to be useful for unique applications such as ferromagnetism, coating films, spintronic devices, optical materials, functional ceramics, , and also novel catalysts. , The ensuing section of this review will detail some of the applications that have been realized.…”