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

TL;DR

This study explores how boron-nitrogen codoping modifies the electronic, magnetic, thermal, and optical properties of strontium oxide monolayers, enabling control over their behavior for potential electronic and optoelectronic applications.

Contribution

It demonstrates that B-N codoping induces a transition from metallic to semiconducting behavior and activates optical transitions in the visible range, which is a novel approach for property tuning.

Findings

BN-codoping converts SrO from metallic to semiconducting.

B-N interaction induces magnetic properties and reduces heat capacity.

Optical conductivity shifts from Deep-UV to visible light due to band gap reduction.

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.