Tuning the optical and photocatalytic properties of hexagonal boron nitride through Fe and co doping: A DFT study

Abstract

Hexagonal boron nitride (h-BN), a promising two-dimensional material, is known for its wide band gap (∼6 eV) and exceptional thermal and chemical stability. However, its wide band gap limits its photocatalytic applications to the ultraviolet (UV) region. In this study, we explore the effects of Iron (Fe) and Cobalt (Co) on the electronic structure, optical properties, and photocatalytic efficiency of h-BN using Density Functional Theory (DFT). The introduction of Fe and Co into the h-BN lattice is anticipated to reduce the band gap, enhance visible-light absorption, and mitigate electron-hole recombination. Our DFT calculations reveal that the doping process creates impurity states within the band gap, significantly altering the electronic structure and improving the photocatalytic performance of h-BN. The magnetic properties of Fe and Co not only modulate the electronic characteristics but also facilitate the recovery and reuse of the photocatalyst, contributing to the system's sustainability. This work provides valuable insights into the potential of Fe and Co doped h-BN for advanced photocatalytic applications, paving the way for its use in environmental remediation and renewable energy technologies.