Effect of Oxygen Vacancy Defects on Electronic and Optical Properties of $MgO$ Monolayers: First Principles Study

TL;DR

This study uses first-principles calculations to show that oxygen vacancies in MgO monolayers significantly reduce the band gap and enhance optical absorption, suggesting potential for solar energy applications.

Contribution

It provides a detailed analysis of how oxygen vacancy defects alter the electronic and optical properties of MgO monolayers using hybrid DFT methods.

Findings

Oxygen vacancies reduce the band gap from 4.84 eV to as low as 2.28 eV.

Divacancy systems exhibit the strongest optical absorption.

Oxygen vacancies enable MgO monolayers to respond across visible to ultraviolet spectra.

Abstract

The optoelectronic properties induced by oxygen vacancy defects in MgO(111) monolayers have been studied using hybrid level of DFT method. HSE calculations shows significant reduction in electronic band gap of MgO monolayer as a result of introduction of oxygen vacancies. The pristine monolayer has a wide band gap (4.84 eV, indirect) semiconducting behaviour, which changes gap to 2.97 eV (indirect) and 2.28 eV (direct) with increment in oxygen vacancy defect concentration of 6.25% and 12.5%,respectively. Consequently, presence of oxygen vacancies leads to energy red shift of the observed optical phenomena with reference to the pristine monolayer. Most importantly, the divacancy system with two consecutive vacancy sites displays the strongest optical absorption and also becomes optically responsive over the spectral range from visible to ultraviolet region in the electromagnetic spectrum. Thus creation of oxygen vancancies in MgO monolayers may be a fruitful technique for achieving a suitable solar energy material.