Computational Investigation of the Electronic and Thermoelectric Properties of Strained Bulk Mg2Si

被引：8
|
作者：
Balout, Hilal [1 ,2 ]
Boulet, Pascal [1 ,2 ]
Record, Marie-Christine [2 ,3 ]
机构：
[1] Aix Marseille Univ, MADIREL, F-13397 Marseille, France
[2] CNRS, F-13397 Marseille, France
[3] Aix Marseille Univ, IM2NP, F-13397 Marseille, France
来源：
JOURNAL OF ELECTRONIC MATERIALS | 2014年 / 43卷 / 10期
关键词：
Thermoelectricity; silicide compounds; strain; density-functional theory; Boltzmann transport theory; ELASTIC PROPERTIES; BAND-STRUCTURE; GE;
D O I：
10.1007/s11664-014-3166-6
中图分类号：
TM [电工技术]; TN [电子技术、通信技术];
学科分类号：
0808 ; 0809 ;
摘要：
The purpose of this work was to investigate, by numerical simulation, the effect of isotropic and anisotropic strain on the transport properties of Mg2Si. Analysis of the effects of temperature and charge-carrier concentration on evolution of the energy gap and on the thermoelectric properties of strained Mg2Si is also reported in this paper. Gap evolution is highly dependent on the type of strain applied to the structure. The Seebeck coefficient (S) and power factor (PF) are strongly modified; a gain of up to 40% can be obtained for S and up to 100% for PF under specific conditions of strain. In most cases the temperature corresponding to the maximum value of PF was found to shift downward under the effect of strain.
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页码：3801 / 3807
页数：7
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