Inducing opto-electronic and spintronic trends in bilayer h-BN through TMO3 clusters incorporation: Ab-initio study**Project supported by the National Natural Science Foundation of China (Grant No. 51876049) and the Fund from the Higher Education Commission, Pakistan under SRGP (Grant No. 21-1778/SRGP/R&D/HEC/2017).

Abstract

The band structure, magnetism, charge distribution, and optics parameters of TMO3–h-BN hybrid systems are investigated by adopting first-principles study (FPS) calculations. It is observed that the TMO3 clusters add finite magnetic moments to bilayer h-BN (BL/h-BN), thereby making it a magnetic two-dimensional (2D) material. Spin-polarized band structures for various TMO3–BL/h-BN hybrid models are calculated. After the incorporation of TMO3, BL/h-BN is converted into semimetal or conducting material in spin up/down bands, depending on the type of impurity cluster present in BL/h-BN lattice. Optics parameters are also investigated for the TMO3–BL/h-BN complex systems. The incorporation of TMO3 clusters modifies the absorption and extinction coefficient in visible range, while static reflectivity and refraction parameter increase. It can be surmised that the TMO3 substitution in BL/h-BN is a suitable technique to modify its physical parameters thus making it functional for nano/opto-electronic applications, and an experimental approach can be adapted to reinforce the outcomes of this study.