Determination of the electronic, dielectric, and optical properties of sillenite Bi{sub 12}TiO{sub 20} and perovskite-like Bi{sub 4}Ti{sub 3}O{sub 12} materials from hybrid first-principle calculations

Journal Article · Thu Apr 07 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4945344· OSTI ID:22657892

Lardhi, Sheikha; Noureldine, Dalal; Harb, Moussab; Ziani, Ahmed; Cavallo, Luigi; Takanabe, Kazuhiro ^[1]

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1. King Abdullah University of Science and Technology (KAUST), KAUST Catalysis Center (KCC) and Physical Science and Engineering Division - PSE, Thuwal 23955-6900 (Saudi Arabia)

Density functional theory calculation was conducted to determine the optoelectronic properties of bismuth titanate sillenite (Bi{sub 12}TiO{sub 20}) and perovskite-like (Bi{sub 4}Ti{sub 3}O{sub 12}) 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.

• OSTI ID: 22657892
• Journal Information: Journal of Chemical Physics, Vol. 144, Issue 13; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
97 MATHEMATICAL METHODS AND COMPUTING
BINDING ENERGY
BISMUTH COMPOUNDS
COMPUTER CALCULATIONS
DENSITY FUNCTIONAL METHOD
DIELECTRIC MATERIALS
ELECTRONIC STRUCTURE
LATTICE PARAMETERS
OPTICAL PROPERTIES
PEROVSKITE
PERTURBATION THEORY
TITANIUM OXIDES