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Theoretical investigations of group IV alloys in the Lonsdaleite phase

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Abstract

The structural, elastic, elastic anisotropic, thermodynamic and electronic properties of Lonsdaleite C, Si and Ge and Lonsdaleite C–Si and Si–Ge alloys are investigated using density functional theory. The elastic anisotropy calculations show that the Lonsdaleite C0.25Si0.75 alloy has the greatest anisotropy in Poisson’s ratio, shear modulus, bulk modulus and Young’s modulus. Through the mixing of carbon and silicon and silicon and germanium at certain proportions, Lonsdaleite C0.25Si0.75 with metallic properties and Lonsdaleite Si0.25Ge0.75 with a direct band gap are obtained, where Lonsdaleite Si0.25Ge0.75 is a narrow direct band gap semiconductor with a band gap of 0.76 eV at the HSE06 hybrid functional level. The minimum thermal conductivity calculations on Lonsdaleite C–Si and Si–Ge alloys show that the minimum thermal conductivities of Lonsdaleite C0.75Si0.25 and Lonsdaleite C0.5Si0.5 are greater than that of diamond C, and the minimum thermal conductivities of Lonsdaleite C–Si and Si–Ge alloys in different directions are also investigated.

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Acknowledgements

This work was supported by the National Natural Science Foundation of China (No. 61474089), the Natural Science Basic Research plan of Shaanxi Province of China (No. 2016JM1026) and the Open Fund of Key Laboratory of Complex Electromagnetic Environment Science and Technology, China Academy of Engineering Physics (No. 2015-0214. XY.K).

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Authors and Affiliations

  1. Key Laboratory of Ministry of Education for Wide Band-Gap Semiconductor Materials and Devices, School of Microelectronics, Xidian University, Xi’an, 710071, People’s Republic of China

    Qingyang Fan, Changchun Chai, Yuqian Liu & Yintang Yang

  2. School of Physics and Optoelectronic Engineering, Xidian University, Xi’an, 710071, People’s Republic of China

    Qun Wei

  3. Xi’an Institute of Applied Optics, Xi’an, 710065, People’s Republic of China

    Kaiqiang Wong

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  1. Qingyang Fan
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Correspondence to Qingyang Fan.

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Fan, Q., Chai, C., Wei, Q. et al. Theoretical investigations of group IV alloys in the Lonsdaleite phase. J Mater Sci 53, 2785–2801 (2018). https://doi.org/10.1007/s10853-017-1681-6

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