2020/03/24 by M. Rizwan, Muhammad Rizwan, Sadia H. Gul +15 · 1 citation
Materials Science · #Electronic and Structural Properties of Oxides #Luminescence Properties of Advanced Materials #ZnO doping and properties
paper · doi:10.1139/cjp-2019-0558
openalex publication_date 2020/03/24 · crossref created 2020/03/24 · crossref issued 2021/01/01 · crossref published 2021/01/01 · crossref published-print 2021/01/01 · crossref deposited 2025/07/02 · openalex created_date 2025/10/10 · crossref indexed 2026/07/26 · openalex updated_date 2026/07/26
First principles calculations in the context of density functional theory (DFT) provides a platform to investigate the material’s properties in a way to explain the physics of solids. Electronic, structural, and optical properties for pure and Cu-doped LaAlO 3 are investigated. The study reveals that the band structure of LaAlO 3 after the inclusion of Cu at the La site is affected significantly. Due to the substitution of Cu, there is a decrease in the band gap from 3.02 eV to 2.95 eV. Furthermore, the partial density of states of LaAlO 3 changes significantly after Cu doping, which has confirmed the doping effect on intrinsic LaAlO 3 . The p and d states play a vital role on top of the valence band. The range in which the top of a valence band lies is from 0 eV to –9 eV having a significant effect and it is because of Cu-d states. The optical properties of both pure and doped systems were analyzed. Redshift was observed as absorption edge shifted from 4.5 eV to 4.0 eV and even the refractive index reduces from 2.25 to 1.0, which means the Cu inclusion significantly play its role to tailor optical properties. Hence Cu-doping affects the properties of LaAlO 3 and makes it a suitable candidate for use in different optical devices.