Strain effect on electronic structure and thermoelectric properties of orthorhombic SnSe: A first principles study

被引：38

作者：

Do Duc Cuong ^{[1
,2
]}

Rhim, S. H. ^{[1
,2
]}

Lee, Joo-Hyong ^{[3
]}

Hong, Soon Cheol ^{[1
,2
]}

机构：

[1] Univ Ulsan, Dept Phys, Ulsan 680749, South Korea

[2] Univ Ulsan, Energy Harvest Storage Res Ctr, Ulsan 680749, South Korea

[3] Gwangju Inst Sci & Technol, Dept Mat Sci & Engn, Gwangju, South Korea

来源：

AIP ADVANCES | 2015年 / 5卷 / 11期

基金：

新加坡国家研究基金会;

关键词：

GENERALIZED GRADIENT APPROXIMATION; PERFORMANCE BULK THERMOELECTRICS; THERMAL-CONDUCTIVITY; FIGURE; PBTE;

D O I：

10.1063/1.4936636

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Strain effect on thermoelectricity of orthorhombic SnSe is studied using density function theory. The Seebeck coefficients are obtained by solving Boltzmann Transport equation (BTE) with interpolated band energies. As expected from the crystal structure, calculated Seebeck coefficients are highly anisotropic, and agree well with experiment. Changes in the Seebeck coefficients are presented, when strain is applied along b and c direction with strength from -3% to +3%, where influence by band gaps and band dispersions are significant. Moreover, for compressive strains, the sign change of Seebeck coefficients at particular direction suggests that the bipolar transport is possible for SnSe. (C) 2015 Author(s).

引用

页数：6

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