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First-principles investigations on the thermoelectric properties of Bi2Te3 doped with Se

Published online by Cambridge University Press:  13 August 2013

Liwen F. Wan  and
Scott P. Beckman
Liwen F. Wan
Affiliation:
Department of Material Science and Engineering, Iowa State University, Ames, IA 50010, U.S.A.
Scott P. Beckman
Affiliation:
Department of Material Science and Engineering, Iowa State University, Ames, IA 50010, U.S.A.
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Abstract

In this work, the thermoelectric properties of Se-doped Bi2Te3 are examined using first-principles density functional theory and semi-classical Boltzmann transport theory. Placing a single Se atom on the 3a Wyckoff position lowers the unit cell energy by approximately 3.6 eV, compared to the 6c Te position. The electronic structure of Bi2Te3 has minor changes upon Se doping. At carrier concentration of 1019 cm-3, the optimal thermopower, S, is obtained as 207 and 220 μV/K for n-type and p-type doping, respectively. Unlike the thermopower, the power factor, S2σ/τ, is highly anisotropic for the in-plane and cross-plane conduction. At carrier concentrations of 1019 cm-3, the best power factor is predicted to be around 1.05 and 1.4×1011 W/m·s·K2 for n-type and p-type doping, respectively.

Keywords

crystalelectronic materialthermoelectric
Type
Articles
Information
MRS Online Proceedings Library (OPL) , Volume 1543: Symposium H – Nanoscale Thermoelectric Materials, Thermal and Electrical Transport, and Applications to Solid-State Cooling and Power Generation , 2013 , pp. 23 - 28
Copyright
Copyright © Materials Research Society 2013 

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