Effect of Sb/Bi doping sites on electronic structure and transport properties of Mg2Si0.375Sn0.625 alloy from first-principles calculations

Xin Li,Hui Xie,Bin Yang,Hong Zhong,Shuangming Li,Yalong Zhang, Ying Ma

Materials Science and Engineering: B（2022）

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摘要

•Defect formation energy of Si sites substitution is lower than that of Sn sites.•The doped Sb and Bi atoms provide higher n and carrier m* values, respectively.•Mg2Si0.365Sn0.625Sb0.01 alloy shows higher Seebeck coefficient and power factor.•The optimal doping concentration of Bi element is lower than that of Sb element.

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关键词

Doping site,Electronic structure,Electronic transport property,First-principles calculation

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