Determination of the electronic, dielectric, and optical properties of sillenite Bi12TiO20 and perovskite-like Bi4Ti3O12 materials from hybrid first-principle calculations

Sheikha Lardhi; Dalal Noureldine; Moussab Harb; Ahmed Ziani; Luigi Cavallo; Kazuhiro Takanabe

doi:10.1063/1.4945344

Determination of the electronic, dielectric, and optical properties of sillenite Bi12TiO20 and perovskite-like Bi4Ti3O12 materials from hybrid first-principle calculations

J Chem Phys. 2016 Apr 7;144(13):134702. doi: 10.1063/1.4945344.

Authors

Sheikha Lardhi¹, Dalal Noureldine¹, Moussab Harb¹, Ahmed Ziani¹, Luigi Cavallo¹, Kazuhiro Takanabe¹

Affiliation

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.

PMID: 27059580
DOI: 10.1063/1.4945344

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.

Publication types

Research Support, Non-U.S. Gov't