Please use this identifier to cite or link to this item: https://doi.org/10.1038/s41524-020-00476-3
Title: Band degeneracy enhanced thermoelectric performance in layered oxyselenides by first-principles calculations
Authors: Wang, Ning
Li, Menglu
Xiao, Haiyan
Gao, Zhibin 
Liu, Zijiang
Zu, Xiaotao
Li, Sean
Qiao, Liang
Issue Date: 29-Jan-2021
Publisher: Nature Research
Citation: Wang, Ning, Li, Menglu, Xiao, Haiyan, Gao, Zhibin, Liu, Zijiang, Zu, Xiaotao, Li, Sean, Qiao, Liang (2021-01-29). Band degeneracy enhanced thermoelectric performance in layered oxyselenides by first-principles calculations. npj Computational Materials 7 (1) : 18. ScholarBank@NUS Repository. https://doi.org/10.1038/s41524-020-00476-3
Rights: Attribution 4.0 International
Abstract: Band degeneracy is effective in optimizing the power factors of thermoelectric (TE) materials by enhancing the Seebeck coefficients. In this study, we demonstrate this effect in model systems of layered oxyselenide family by the density functional theory (DFT) combined with semi-classical Boltzmann transport theory. TE transport performance of layered LaCuOSe and BiCuOSe are fully compared. The results show that due to the larger electrical conductivities caused by longer electron relaxation times, the n-type systems show better TE performance than p-type systems for both LaCuOSe and BiCuOSe. Besides, the conduction band degeneracy of LaCuOSe leads to a larger Seebeck coefficient and a higher optimal carrier concentration than n-type BiCuOSe, and thus a higher power factor. The optimal figure of merit (ZT) value of 1.46 for n-type LaCuOSe is 22% larger than that of 1.2 for n-type BiCuOSe. This study highlights the potential of wide band gap material LaCuOSe for highly efficient TE applications, and demonstrates that inducing band degeneracy by cations substitution is an effective way to enhance the TE performance of layered oxyselenides. © 2021, The Author(s).
Source Title: npj Computational Materials
URI: https://scholarbank.nus.edu.sg/handle/10635/233083
ISSN: 2057-3960
DOI: 10.1038/s41524-020-00476-3
Rights: Attribution 4.0 International
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