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Electronic structure of the thermoelectric materials PbTe and AgPb18SbTe20 from first-principles calculations

Published online by Cambridge University Press:  31 January 2011

Pengxian Lu ,
Zigang Shen  and
Xing Hu
Pengxian Lu
Affiliation:
School of Physical Engineering, Zhengzhou University, Zhengzhou 450052, People's Republic of China; and College of Materials Science and Engineering, Henan University of Technology, Zhengzhou 450007, People's Republic of China
Xing Hu*
Affiliation:
School of Physical Engineering and Material Physics Laboratory, Zhengzhou University, Zhengzhou 450052, People's Republic of China
*
a)Address all correspondence to this author. e-mail: [email protected]
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Abstract

To investigate the effects of substituting Ag and Sb for Pb on the thermoelectric properties of PbTe, the electronic structures of PbTe and AgPb18SbTe20 were calculated by using the linearized augmented plane wave based on the density-functional theory of the first principles. By comparing the differences in the band structure, the partial density of states (PDOS), the scanning transmission microscope, and the electron density difference for PbTe and AgPb18SbTe20, we explained the reason from the aspect of electronic structures why the thermoelectric properties of AgPb18SbTe20 could be improved significantly. Our results suggest that the excellent thermoelectric properties of AgPb18SbTe20 should be attributed in part to the narrowing of its band gap, band structure anisotropy, the much extrema and large DOS near Fermi energy, as well as the large effective mass of electrons. Moreover, the complex bonding behaviors for which the strong bonds and the weak bonds are coexisted, and the electrovalence and covalence of Pb–Te bond are mixed should also play an important role in the enhancement of the thermoelectric properties of the AgPb18SbTe20.

Keywords

Electronic structureThermoelectric
Type
Articles
Information
Journal of Materials Research , Volume 25 , Issue 6 , June 2010 , pp. 1030 - 1036
Copyright
Copyright © Materials Research Society 2010

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