Electronic and optical studies of CaO with oxygen defects: A DFT approach | Abstract

Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry

ISSN: 0975-413X
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Electronic and optical studies of CaO with oxygen defects: A DFT approach

Author(s): P. Suresh, S. Balamurugan, D. Balamurugan

CaO super cell with and without oxygen defects have been constructed. The Generalized Gradient Approximation (GGA) exchange correlation with PBE functional has been taken to analyze its structural, electrical and optical properties. It was observed that with the increase of oxygen vacancy decreases the stability. The density of states (DOS) reveals that the donor level was increased with increase of oxygen vacancy in the super cell. The band structure analysis shows that the removal of oxygen or oxygen defect in the super cell tends to decrease the band gap. The optical absorption coefficient values of super cell decreases with the increase of oxygen vacancies. The electronic properties are discussed in terms of HOMO-LUMO energy gap, ionization potential and electron affinity.


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