title: Determination of the electronic, dielectric, and optical properties of sillenite Bi12TiO20 and perovskite-like Bi4Ti3O12 materials from hybrid first-principle calculations.
abstract: Density functional theory calculation was conducted to determine the optoelectronic properties of bismuth titanate sillenite (Bi12TiO20) and perovskite-like (Bi4Ti3O12) structures. The lattice parameters were experimentally obtained from Rietveld analysis. The density functional perturbation theory approach was used with the standard Perdew-Burke-Ernzerhof functional and screened Coulomb hybrid Heyd-Scuseria-Ernzerhof functional to investigate the electronic structure and absorption coefficient. Both compounds have good carrier transport properties, low effective hole and electron masses, high dielectric constant, and low exciton binding energy.
authors.affiliation: King Abdullah University of Science and Technology (KAUST), KAUST Catalysis Center (KCC) and Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia.
authors.forename: Sheikha
authors.initials: S
authors.lastname: Lardhi
authors.affiliation: King Abdullah University of Science and Technology (KAUST), KAUST Catalysis Center (KCC) and Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia.
authors.forename: Dalal
authors.initials: D
authors.lastname: Noureldine
authors.affiliation: King Abdullah University of Science and Technology (KAUST), KAUST Catalysis Center (KCC) and Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia.
authors.forename: Moussab
authors.initials: M
authors.lastname: Harb
authors.affiliation: King Abdullah University of Science and Technology (KAUST), KAUST Catalysis Center (KCC) and Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia.
authors.forename: Ahmed
authors.initials: A
authors.lastname: Ziani
authors.affiliation: King Abdullah University of Science and Technology (KAUST), KAUST Catalysis Center (KCC) and Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia.
authors.forename: Luigi
authors.initials: L
authors.lastname: Cavallo
authors.affiliation: King Abdullah University of Science and Technology (KAUST), KAUST Catalysis Center (KCC) and Physical Science and Engineering Division (PSE), Thuwal 23955-6900, Saudi Arabia.
authors.forename: Kazuhiro
authors.initials: K
authors.lastname: Takanabe