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First principles study of electronic structures of dopants in Mg2Si

Published online by Cambridge University Press:  03 August 2011

K. Xiong ,
S. Sobhani ,
R. P. Gupta ,
W. Wang ,
B. E. Gnade  and
Kyeongjae Cho
K. Xiong*
Affiliation:
Materials Science & Engineering Dept, The University of Texas at Dallas, Richardson, TX 75080, USA
S. Sobhani
Affiliation:
Materials Science & Engineering Dept, The University of Texas at Dallas, Richardson, TX 75080, USA
R. P. Gupta
Affiliation:
Materials Science & Engineering Dept, The University of Texas at Dallas, Richardson, TX 75080, USA
W. Wang
Affiliation:
Materials Science & Engineering Dept, The University of Texas at Dallas, Richardson, TX 75080, USA
B. E. Gnade
Affiliation:
Materials Science & Engineering Dept, The University of Texas at Dallas, Richardson, TX 75080, USA
Kyeongjae Cho*
Affiliation:
Materials Science & Engineering Dept, The University of Texas at Dallas, Richardson, TX 75080, USA Physics Dept, The University of Texas at Dallas, Richardson, TX 75080, USA
*
*Corresponding Author. Email: ka.xiong@utdallas.edu
†Corresponding Author. Email: kjcho @utdallas.edu
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Abstract

We investigate the impact of various dopants (Na, Ag, Cd, Zn, Al, Ga, In, Tl, Ge, and Sn) on the electronic structure of Mg2Si by first principles calculations using a hybrid functional that does not need a band gap correction. We find that for Na and Ge in Mg2Si, the impurity-induced states do not affect the density of states at both edges of the valence band and the conduction band. Ag- and Sn affect slightly the density of states at the valence band edge, while Cd and Zn affect slightly the density of state at the conduction band edge. Al and In could modify significantly the density of states at the conduction band edge. Ga introduces states just at the bottom of the conduction band. Tl introduces states in the band gap. This study provides useful information on optimizing the thermoelectric efficiency of Mg2Si.

Keywords

thermoelectricelectronic structuredopant
Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 1329: Symposium I – Nanoscale Heat Transfer-Thermoelectrics, Thermophotovoltaics and Emerging Thermal Devices , 2011 , mrss11-1329-i10-28
Copyright
Copyright © Materials Research Society 2011

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References

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