The role of oxygen defects in the electronic, optical and phonon dispersion of the LAGO perovskite: a density functional theory investigation

Abstract

The study aims to investigate the electronic, optical and phonon dispersion properties of a pure and 2.5% O-defect induced LAGO perovskite, using density functional theory (DFT) with generalized gradient approximation (GGA) and the PBE functional. The research reveals a significant reduction in the band gap from 3.27 eV in pure LAGO to 2.18 eV in defect-induced LAGO. The defect-induced LAGO exhibits relatively strong light absorption in the visible region compared to pure LAGO. The phonon-dispersion analysis identifies one acoustic and two transverse optical mode branches. The calculated Debye temperatures for pure and defect-induced systems are 469.92 K and 463.69 K, respectively, attributed to weaker bonds in defect-induced LAGO. The findings offer fundamental insights into the impact of oxygen vacancies on the electronic, optical, and phonon properties of the LAGO perovskite that can potentially improve the electronic and optoelectronic devices operating across a wide range of spectral frequencies.