2019/11/18 by S. Koley
Chemistry · Engineering · Physics and Astronomy · #Advanced Semiconductor Detectors and Materials #Anatase #Chalcogenide Semiconductor Thin Films #Chemistry #Computational chemistry #Condensed matter physics #Density functional theory #Doping #Electronic structure #Hybrid functional #Materials science #Optical spectra #Optoelectronics #Phase (matter) #Photocatalysis #Physics #Quantum mechanics #Quasiparticle #Rutile #Spectral line #Tetragonal crystal system #Vacancy defect #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.1016/j.physb.2020.412502
published in Physica B Condensed Matter 602, 412502 (Elsevier BV)
arxiv created 2019/11/18 · openalex publication_date 2020/11/11 · arxiv updated 2021/12/24 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/05
In this paper, I demonstrate a density functional theory plus dynamical mean field theory study on the electronic properties of doped TiO2 rutile as well as another tetragonal phase anatase with oxygen vacancy. The density of states and optical properties have been obtained from the electronic structure applying screened hybrid exchange correlation density functionals. All the single-particle excitations are treated within the dynamical mean field theory for independent quasiparticles. For optical properties, excitations are considered by solving the Bethe-Salpeter equation for Coulomb correlated electron-hole duo. On this theoretical basis, band structure and optical spectra for the two structures of TiO2 are provided. Further, I compared the present results with earlier optical data of parent structure and established the increased optical efficiency in doped TiO2 with oxygen vacancy in both the structure.