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Electronic Structure,Lattice Dynamics and Thermoelectric Properties of PbTe from First-Principles Calculation

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【Author】 LU Peng-Xian;QU Ling-Bo;College of Materials Science and Engineering,Henan University of Technology;Department of Chemistry,Zhengzhou University;

【机构】 College of Materials Science and Engineering,Henan University of Technology； Department of Chemistry,Zhengzhou University；

【摘要】 The electronic structure and the lattice dynamics of lead telluride(PbTe) are investigated by using the density functional theory.The thermoelectric properties are then calculated using the semi-classical Boltzmann theory.Moreover,the relationships among the thermoelectric properties,the electronic structure and the lattice dynamics are also studied.Some strategies aiming at optimizing the thermoelectric properties are proposed.The related theoretical calculations therefore give a valuable insight on how to further enhance the thermoelectric properties of PbTe.更多还原

【Abstract】 The electronic structure and the lattice dynamics of lead telluride(PbTe) are investigated by using the density functional theory.The thermoelectric properties are then calculated using the semi-classical Boltzmann theory.Moreover,the relationships among the thermoelectric properties,the electronic structure and the lattice dynamics are also studied.Some strategies aiming at optimizing the thermoelectric properties are proposed.The related theoretical calculations therefore give a valuable insight on how to further enhance the thermoelectric properties of PbTe.更多还原

【基金】 Supported by the Science Foundation of Henan University of Technology under Grant Nos 2011BS056 and 11JCYJ12

【文献出处】 Chinese Physics Letters ,中国物理快报(英文版) , 编辑部邮箱 ,2013年01期

【分类号】O469

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