Thermoelectric power factor of doped Bi2 O2 Se: a computational study

Physical Chemistry Chemical Physics : PCCP
Kerong HuYuan-Hua Lin

Abstract

In this paper, we systematically studied the thermoelectric power factor of Bi2O2Se when doped with a total of 21 main group elements. This was achieved using first principles density functional theory combined with semi-classical Boltzmann transport theory. Starting from the integral factor in Mott's formula, we thoroughly examined the thermoelectric power factor that was determined from the electronic structure. We also determined the mechanisms of action of temperature and carrier concentrations on these properties. The results show that there are different optimization strategies for the density of states (DOS) with different shapes around the Fermi level. The unconventional behaviours of the Sn, In and Tl doping cases are discussed. The present work uses a theoretical approach to study the effect of doping elements on the thermoelectric power factor of Bi2O2Se, which is valuable for optimizing its desired properties.

References

Jan 26, 2008·Nature Materials·G Jeffrey Snyder, Eric S Toberer
Oct 18, 2012·Advanced Materials·Yanzhong PeiG J Snyder
Aug 1, 2013·Proceedings of the National Academy of Sciences of the United States of America·Qian ZhangZhifeng Ren
Apr 10, 2015·Journal of the American Chemical Society·Gangjian TanMercouri G Kanatzidis
May 16, 2019·Physical Chemistry Chemical Physics : PCCP·Xue-Liang ZhuBao-Tian Wang

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Software Mentioned

Vienna ab initio Simulation Package ( VASP )
BolzTraP
sumo
BoltZTraP
pymatgen

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