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

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

Journal article

Peer reviewed

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 and Kazuhiro Takanabe

The Journal of chemical physics, Vol.144(13), pp.134702-134702

07/04/2016

DOI: https://doi.org/10.1063/1.4945344

PMID: 27059580

Abstract

Chemistry

Chemistry, Physical

Physical Sciences

Physics

Physics, Atomic, Molecular & Chemical

Science & Technology

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. (C) 2016 AIP Publishing LLC.

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Title: Determination of the electronic, dielectric, and optical properties of sillenite Bi12TiO20 and perovskite-like Bi4Ti3O12 materials from hybrid first-principle calculations
Creators - without role: Sheikha Lardhi - King Abdullah University of Science and Technology
Dalal Noureldine - King Abdullah University of Science and Technology
Moussab Harb - King Abdullah University of Science and Technology
Ahmed Ziani - King Abdullah University of Science and Technology
Luigi Cavallo - King Abdullah University of Science and Technology
Kazuhiro Takanabe - King Abdullah University of Science and Technology
Publication Details: The Journal of chemical physics, Vol.144(13), pp.134702-134702
Publisher: AIP Publishing
Number of pages: 8
Grant note: King Abdullah University of Science and Technology (KAUST); King Abdullah University of Science & Technology
Identifiers: 9941681608331
Academic Unit: King Abdullah University of Science & Technology
Language: English
Resource Type: Journal article