Improve description of electronic structure of layer material Bi2O2Te: A DFT+U+V calculation
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Published:2023-08-10
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Volume:
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ISSN:2047-6841
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Container-title:International Journal of Computational Materials Science and Engineering
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language:en
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Short-container-title:Int. J. Comp. Mat. Sci. Eng.
Author:
Quang Tran Van1,
Trinh Chu Duc1
Affiliation:
1. Faculty of Electronics and Telecommunications, VNU University of Engineering and Technology, Hanoi 100000, Vietnam
Abstract
The conventional first-principles density-functional theory (DFT) predicts a negative bandgap of the thermoelectric semiconductor Bi2O2Te, which needs to be corrected. To enable a higher-level precise calculation, in this report, we include the self-consistent on-site [Formula: see text] and inter-site [Formula: see text] interactions in our studies, the so-called [Formula: see text] method, and demonstrate that it significantly improves the description of excited states of Bi2O2Te. The on-site interactions of Te-p and O-p play an essential role and substantially improve the band gap of Bi2O2Te. Inter-site interaction between Bi-s, Bi-p, and O-p within the [Bi2O2] layer and between the intercalated Te layer and the [Bi2O2] layer further increases the band gap. Thermoelectric coefficient calculations show a significant Seebeck coefficient and the power factor in p-type doping, which originates from the intercalated Te layer.
Publisher
World Scientific Pub Co Pte Ltd
Subject
Computer Science Applications,Mechanics of Materials,General Materials Science,Modeling and Simulation,Numerical Analysis