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First-principles investigation of structural, electronic, and thermoelectric properties of n- and p-type Mg2Si

Published online by Cambridge University Press:  07 August 2015

Naomi Hirayama*
Affiliation:
Faculty of Industrial Science and Technology, Tokyo University of Science, Katsushika, Tokyo 125-8585, Japan
Tsutomu Iida
Affiliation:
Faculty of Industrial Science and Technology, Tokyo University of Science, Katsushika, Tokyo 125-8585, Japan
Shunsuke Morioka
Affiliation:
Faculty of Industrial Science and Technology, Tokyo University of Science, Katsushika, Tokyo 125-8585, Japan
Mariko Sakamoto
Affiliation:
Faculty of Industrial Science and Technology, Tokyo University of Science, Katsushika, Tokyo 125-8585, Japan
Keishi Nishio
Affiliation:
Faculty of Industrial Science and Technology, Tokyo University of Science, Katsushika, Tokyo 125-8585, Japan
Yasuo Kogo
Affiliation:
Faculty of Industrial Science and Technology, Tokyo University of Science, Katsushika, Tokyo 125-8585, Japan
Yoshifumi Takanashi
Affiliation:
Faculty of Industrial Science and Technology, Tokyo University of Science, Katsushika, Tokyo 125-8585, Japan
Noriaki Hamada
Affiliation:
Faculty of Science and Technology, Tokyo University of Science, Noda-shi, Chiba-ken 278-8510, Japan
*
a)Address all correspondence to this author. e-mail: hirayama@rs.tus.ac.jp
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Abstract

We theoretically investigated the structural and thermoelectric properties of Mg2Si with Al and Sb (Na and B) as n-type (p-type) impurities. Supercell calculations involving relaxation of the atomic positions using an ab initio pseudo-potential method were performed. The formation energies, Eform,i, for the i = Mg, Si, and 4b sites, and consequently, the energetically preferred sites occupied by the impurities, were discussed. The calculated Eform,i were used to estimate the impurity-site occupancy probabilities, pi(T), based on the canonical distribution in the equilibrium state, i.e., pi(T) ∝ exp(−Eform,i/kBT) (Boltzmann constant: kB, temperature: T), and the resultant effects on the carrier concentration. Next, an all-electron full-potential linearized augmented-plane-wave calculation was performed based on the optimized structures, and the temperature dependence of the thermoelectromotive force (the Seebeck coefficient) was evaluated using the Boltzmann transport equation. The calculated and experimental results for n-type doped systems were compared.

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Copyright © Materials Research Society 2015 

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First-principles investigation of structural, electronic, and thermoelectric properties of n- and p-type Mg2Si
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