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. Cons… Show more
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