First-principles exploration of oxygen vacancy impact on electronic and optical properties of ABO3−δ (A = La, Sr; B = Cr, Mn) perovskites

• DOI: 10.1039/d0cp05445c
• Publication Date: 2020-11-12T13:24:27Z
• Authors: Jongwoo Park; Yu-Ning Wu; Wissam A. Saidi; Benjamin Chorpening; Yuhua Duan
• Keywords: 13. Climate action; 02 engineering and technology; 0210 nano-technology; 7. Clean energy

We explore via first-principles the impact of oxygen vacancies on the electronic structure and optical responses of ABO3−δ (A = La, Sr; B = Cr, Mn) perovskites, which provides a reference for optical gas sensing applications.