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

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

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

Research output: Contribution to journal › Article › peer-review

48 Scopus citations

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 language	English (US)
Pages (from-to)	134702
Journal	The Journal of Chemical Physics
Volume	144
Issue number	13
DOIs	https://doi.org/10.1063/1.4945344
State	Published - 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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https://repository.kaust.edu.sa/bitstream/10754/604980/1/1.4945344.pdf

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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",

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.",

author = "Lardhi, {Sheikha F.} and Dalal Noureldine and Moussab Harb and Ahmed Ziani and Luigi Cavallo and Kazuhiro Takanabe",

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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doi = "10.1063/1.4945344",

language = "English (US)",

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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. / Lardhi, Sheikha F.; Noureldine, Dalal; Harb, Moussab et al.
In: The Journal of Chemical Physics, Vol. 144, No. 13, 05.04.2016, p. 134702.

Research output: Contribution to journal › Article › peer-review

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AU - Lardhi, Sheikha F.

AU - Noureldine, Dalal

AU - Harb, Moussab

AU - Ziani, Ahmed

AU - Cavallo, Luigi

AU - Takanabe, Kazuhiro

N1 - 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.

PY - 2016/4/5

Y1 - 2016/4/5

N2 - 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.

AB - 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.

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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

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