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Comparative Study of Electronic Structure and Thermoelectric Properties of SnSe for Pnma and Cmcm Phase

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Abstract

The electronic structure and thermoelectric properties of SnSe have been studied according to first principles and semiclassical Boltzmann theory. The decrease of the density of states (DOS) for SnSe from Pnma to Cmcm phase is mainly due to the decrease of Sn p-states and Se p-states. The main Seebeck coefficient peaks are higher for Pnma than Cmcm phase. The peak values of S 2 σ/τ increase faster with carrier concentration and temperature for n- compared with p-doping, indicating that n-doping can greatly enhance the electrical transport properties for Pnma phase, whereas the peak values for n-doping are almost the same as with p-doping for the Cmcm phase. It is also found that n-doping in the SnSe compound may be more favorable for thermoelectric performance for Pnma phase.

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Acknowledgements

This research was sponsored by the National Natural Science Foundation under Grant No. U1404108, the research projects of science and technology of the Education Department of Henan Province (12A140008), funding scheme for young teachers in colleges and universities in Henan Province (2012GGJS-104), and Henan International Cooperation projects (134300510010).

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Authors and Affiliations

  1. Department of Mathematics and Information Sciences, North China University of Water Resources and Electric Power, Zhengzhou, 450011, China

    Bin Xu, Jing Zhang, Shanshan Ma &  Yusheng Wang

  2. The Second Artillery Command College, Wuhan, 430012, China

    Gongqi Yu

  3. Department of Physics, Huazhong University of Science and Technology, Wuhan, 430074, China

    Lin Yi

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  1. Bin Xu
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  2. Jing Zhang
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  3. Gongqi Yu
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Correspondence to Bin Xu.

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Xu, B., Zhang, J., Yu, G. et al. Comparative Study of Electronic Structure and Thermoelectric Properties of SnSe for Pnma and Cmcm Phase. J. Electron. Mater. 45, 5232–5237 (2016). https://doi.org/10.1007/s11664-016-4679-y

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  • DOI: https://doi.org/10.1007/s11664-016-4679-y

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