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Tailoring the electronic structure of Mn-doped SnTe via strain

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Abstract

Based on first-principles calculations, the electronic structures of Mn-doped SnTe via strain are investigated including spin–orbit coupling. Numerous results show that pristine SnTe exhibits narrow-gap semiconductor properties without magnetism, while Mn-doped SnTe system exhibits magnetic ground states dominated by 4d orbit of Mn atom with the doping concentration of 3.125% within the compression strain range (− 6% to 0). Interestingly, at the turning points of \( \varepsilon = \) −1% and −2%, a n-p-n-type transition can be observed. In addition, for the cases of \( \varepsilon = \) −1% and −2%, resonant states are introduced to the systems, which are beneficial to improving Seebeck coefficient in tailoring the thermoelectric properties. These results would provide a viable source on low-energy spintronic devices and pave the way to design n-type carriers adopted widely in thermoelectric materials.

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Acknowledgement

This work is supported by a Grant from the National Natural Science Foundation of China (NSFC) under the Grant No. 11504092, 111 Project (No. D17007), and Training plan of youth backbone teacher of institution of higher learning of Henan province, and High Performance Computing Center of Henan Normal University.

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Authors and Affiliations

  1. College of Physics and Materials Science, Henan Normal University, Xinxiang, 453007, Henan, China

    Xu Zhao, Xiaonan Zhang, Tianxing Wang, Congxin Xia & Shuyi Wei

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  1. Xu Zhao
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  2. Xiaonan Zhang
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  4. Congxin Xia
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Correspondence to Xu Zhao.

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Zhao, X., Zhang, X., Wang, T. et al. Tailoring the electronic structure of Mn-doped SnTe via strain. J Mater Sci 53, 15995–16000 (2018). https://doi.org/10.1007/s10853-018-2767-5

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