Controlling electronic, magnetic, thermal, and optical properties of boron-nitrogen codoped strontium oxide monolayer: Activation of optical transitions in the VL region (2307.09173v1)

Abstract: The electronic, thermal, magnetic and optical properties of BN-codoped strontium oxide (SrO) monolayers are studied taking into account the interaction effects between the B and the N dopant atoms. The indirect band gap of a pure two dimensional SrO is modified to a narrow direct band gap by tuning the B-N attractive interaction. The B or N separately doped SrO leads to a metallic behavior, while a BN-codoped SrO has a semiconductor character. The strong B-N attractive interaction changes a non-magnetic SrO to a magnetic system and reduces its heat capacity. An ab initio molecular dynamics, AIMD, calculations are also utilized to check the thermodynamic stability of the pure and BN-codoped SrO monolayers. The band gap reduction of SrO increases the optical conductivity shifting the most intense peak from the Deep-UV to the visible light region. The red shifted optical conductivity emerges due to the B-N attractive interaction. In addition, both iso- and anisotropic characters are seen in the optical properties depending on the strength of the B-N attractive interaction. It can thus be confirmed that the interaction effects of the BN-codopants can be used to control the properties of SrO monolayers for thermo- and opto-electronic devices.