Eur. Phys. J. B (2013) 86: 452
https://doi.org/10.1140/epjb/e2013-40335-5

Regular Article

Theoretical investigation on the electronic and thermoelectric properties of RuSb2Te compound

¹ Department of Physics, Nanjing University of Aeronautics and Astronautics, Nanjing 210016, P.R. China
² National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, P.R. China

^a e-mail: kongshi@nuaa.edu.cn

Received: 11 April 2013
Received in final form: 3 August 2013
Published online: 1 November 2013

Abstract

The skutterudites are an excellent candidate for thermoelectric materials used in mechanic free heat pump and electric generator. Using the ab initio density functional theory we have calculated the electronic band structure and thermoelectric properties of skutterudite RuSb₂Te. RuSb₂Te compound belongs to an indirect band gap semiconductor. The density of states has a sharp upturn at the conduction band edge and is very low at the valence band top. This feature suggests that Seebeck coefficient is larger for n doped than for p doped RuSb₂Te compound. The calculated Seebeck coefficient confirms this trend. It is in a qualitative agreement with the experiments if the temperature is not too high.