Optoelectronic, mechanical and vibrational properties of rhombohedral boron monosulfide (r-BS): A DFT screening exchange approach (sX-LDA) study

Abstract

The main objective of this study is to predict and understand several crucial physical properties of a little-known material; I cite rhombohedral boron monosulphide (r-BS). In order to improve the accuracy of the calculations, we selected sX-LDA, which is the most appropriate DFT approach according to its performance to reproduce the crystalline and the electronic structure of r-BS. According to our calculations, we observe a net renormalization of the electronic band structure under non-local correlation effects, which led to an indirect energy band gap of 3.246 eV. The r-BS present a higher degree of crystal anisotropy, a high absorption and a high photoconductivity spectrum in the UV energy region, suggesting its potential use as UV absorbers. In addition, at sufficiently low temperatures (5–50 K) the specific heat of r-BS is similar to that of a two-dimensional solids (Cv∝T2). Furthermore, r-BS is one of the innovative materials that have been left aside by researchers for unknown reasons and that it must be dug up and given it a new life and a new breath and re-injected it into the circuit of scientific research for its potential use in new nanotechnologies.