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

Sheikha F. Lardhi, Dalal Noureldine, Moussab Harb, Ahmed Ziani, Luigi Cavallo, Kazuhiro Takanabe

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Abstract

Density functional theory calculation was conducted to determine the optoelectronic properties of bismuthtitanate 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.
Original languageEnglish (US)
Pages (from-to)134702
JournalThe Journal of Chemical Physics
Volume144
Issue number13
DOIs
StatePublished - Apr 5 2016

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01
Acknowledgements: The research reported in this publication was supported by funding from King Abdullah University of Science and Technology (KAUST). It used the Noor Cluster, which is a hybrid performance cluster and a resource of IT Research Computing at King Abdullah University of Science and Technology (KAUST). The authors thank them for the computational time dedicated to this project.

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