Strain-induced electronic band convergence: effect on the Seebeck coefficient of Mg2Si for thermoelectric applications

被引：0
作者：
H. Balout
P. Boulet
M.-C. Record
机构：
[1] Aix-Marseille University and CNRS,MADIREL
[2] Avenue Normandie-Niemen,IM2NP
[3] Aix-Marseille University and CNRS,Institut de Physique Nucléaire
[4] Avenue Normandie-Niemen,undefined
[5] Université Paris-Sud 11 and CNRS,undefined
来源：
Journal of Molecular Modeling | 2017年 / 23卷
关键词：
Thermoelectricity; Isotropic constraints; Silicides; Band structures; Density functional theory; Boltzmann transport theory;
D O I：
暂无
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学科分类号：
摘要：
The present theoretical study, performed using density-functional theory and Boltzmann transport theory formalisms, shows that under 2.246 % isotropic tensile strain, the two energy-lowest conduction bands of Mg2Si overlap. The two, threefold-degenerated orbitals become a unique, sixfold-degenerated orbital. It is demonstrated that such degeneracy implies an increase of the Seebeck coefficient, of the electrical conductivity, of the power factor, and in fine of the figure of merit.
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