High thermoelectric and optical conductivity driven by the interaction of Boron and Nitrogen dopant atoms with a 2D monolayer Beryllium Oxide

The electronic, thermal and optical properties of a monolayer BeO with Boron (B) Nitrogen (N) co-dopant atoms are studied by means density functional theory computation. Our calculations reveal that BN-codopant can give rise to more effective outstanding performance for the responses. More significantly, BN codopant becomes semiconductor direct band gap in comparison insulator behavior pristine BeO. particular attention this work is paid influence atomic configuration interaction B N dopant diminishes degenerate energy states forming flat bands. It also found there strong attractive between O sigma bond breaking symmetry structure. Consequently, reduced leading improved thermoelectric such as Seebeck coefficient figure merit. bands induce high responses refractive index, reflectivity conductivity visible light region. In addition, anisotropy regarding different direction electromagnetic polarization presented. We anticipate our results be useful design both optoelectronic devices.