BiSbWO6: Properties of a mixed 5s/6s lone-pair-electron system

Edan Bainglass; Aron Walsh; Muhammad N. Huda

doi:10.1016/j.chemphys.2021.111117

BiSbWO₆: Properties of a mixed 5s/6s lone-pair-electron system

Edan Bainglass, Aron Walsh, Muhammad N. Huda

Department of Physics

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

4 Scopus citations

Abstract

We investigate the behavior of lone-pair electrons in a mixed Sb(5s)/Bi(6s) crystal-environment. Density functional theory is used to calculate the electronic properties of Sb-alloyed-Bi₂WO₆ and to study the effects of introducing Sb 5s orbitals to the band structure. The band edge positions, partial charge analyses, and band decomposed charge densities of BiSbWO₆ are used to explain the observed trends in relative stabilities and band edge shifts. To isolate the role of the mixed lone-pair, we considered WO₃ as a control model. We find that local distortions caused by Sb 5s lone-pair electrons lead to upshifts in both valence and conduction band edges.

Original language	English
Article number	111117
Journal	Chemical Physics
Volume	544
DOIs	https://doi.org/10.1016/j.chemphys.2021.111117
State	Published - 1 Apr 2021

Bibliographical note

Funding Information:
This work was supported by the National Science Foundation (NSF) grant #1609811 . All calculations were performed on Texas Advanced Computing Center (TACC) servers. Additional support was received from a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (No. 2018R1C1B6008728).

Publisher Copyright:
© 2021 Elsevier B.V.

Keywords

Band-edge tuning
BiSbWO
Density functional theory
Lone-pair-electrons
Post-transition metaloxides

Access to Document

10.1016/j.chemphys.2021.111117

Cite this

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title = "BiSbWO6: Properties of a mixed 5s/6s lone-pair-electron system",

abstract = "We investigate the behavior of lone-pair electrons in a mixed Sb(5s)/Bi(6s) crystal-environment. Density functional theory is used to calculate the electronic properties of Sb-alloyed-Bi2WO6 and to study the effects of introducing Sb 5s orbitals to the band structure. The band edge positions, partial charge analyses, and band decomposed charge densities of BiSbWO6 are used to explain the observed trends in relative stabilities and band edge shifts. To isolate the role of the mixed lone-pair, we considered WO3 as a control model. We find that local distortions caused by Sb 5s lone-pair electrons lead to upshifts in both valence and conduction band edges.",

keywords = "Band-edge tuning, BiSbWO, Density functional theory, Lone-pair-electrons, Post-transition metaloxides",

author = "Edan Bainglass and Aron Walsh and Huda, {Muhammad N.}",

note = "Funding Information: This work was supported by the National Science Foundation (NSF) grant #1609811 . All calculations were performed on Texas Advanced Computing Center (TACC) servers. Additional support was received from a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (No. 2018R1C1B6008728). Publisher Copyright: {\textcopyright} 2021 Elsevier B.V.",

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AU - Bainglass, Edan

AU - Walsh, Aron

AU - Huda, Muhammad N.

N1 - Funding Information: This work was supported by the National Science Foundation (NSF) grant #1609811 . All calculations were performed on Texas Advanced Computing Center (TACC) servers. Additional support was received from a National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (No. 2018R1C1B6008728). Publisher Copyright: © 2021 Elsevier B.V.

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N2 - We investigate the behavior of lone-pair electrons in a mixed Sb(5s)/Bi(6s) crystal-environment. Density functional theory is used to calculate the electronic properties of Sb-alloyed-Bi2WO6 and to study the effects of introducing Sb 5s orbitals to the band structure. The band edge positions, partial charge analyses, and band decomposed charge densities of BiSbWO6 are used to explain the observed trends in relative stabilities and band edge shifts. To isolate the role of the mixed lone-pair, we considered WO3 as a control model. We find that local distortions caused by Sb 5s lone-pair electrons lead to upshifts in both valence and conduction band edges.

AB - We investigate the behavior of lone-pair electrons in a mixed Sb(5s)/Bi(6s) crystal-environment. Density functional theory is used to calculate the electronic properties of Sb-alloyed-Bi2WO6 and to study the effects of introducing Sb 5s orbitals to the band structure. The band edge positions, partial charge analyses, and band decomposed charge densities of BiSbWO6 are used to explain the observed trends in relative stabilities and band edge shifts. To isolate the role of the mixed lone-pair, we considered WO3 as a control model. We find that local distortions caused by Sb 5s lone-pair electrons lead to upshifts in both valence and conduction band edges.

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