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- Title
Improve description of electronic structure of layer material Bi2O2Te: A DFT+U+V calculation.
- Authors
Quang, Tran Van; Trinh, Chu Duc
- 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 U and inter-site V interactions in our studies, the so-called DFT + U + V 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.
- Subjects
BAND gaps; SEEBECK coefficient; EXCITED states; SEMICONDUCTORS
- Publication
International Journal of Computational Materials Science & Engineering, 2024, Vol 13, Issue 4, p1
- ISSN
2047-6841
- Publication type
Article
- DOI
10.1142/S2047684123500343