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Theoretical investigations of group IV alloys in the Lonsdaleite phase.(Metals)

Fan, Qingyang ; Chai, Changchun ; Wei, Qun ; Wong, Kaiqiang ; Liu, Yuqian ; Yang, Yintang

Journal of Materials Science, 2018, Vol.53(4), p.2785(17) [Tạp chí có phản biện]

ISSN: 0022-2461 ; DOI: 10.1007/s10853-017-1681-6

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  • Nhan đề:
    Theoretical investigations of group IV alloys in the Lonsdaleite phase.(Metals)
  • Tác giả: Fan, Qingyang ; Chai, Changchun ; Wei, Qun ; Wong, Kaiqiang ; Liu, Yuqian ; Yang, Yintang
  • Chủ đề: Alloys – Investigations ; Semiconductors (Materials) – Investigations ; Silicon – Investigations ; Anisotropy – Investigations ; Density – Investigations ; Density Functional Theory – Investigations ; Specialty Metals Industry – Investigations
  • Là 1 phần của: Journal of Materials Science, 2018, Vol.53(4), p.2785(17)
  • Mô tả: 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 C.sub.0.25Si.sub.0.75 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 C.sub.0.25Si.sub.0.75 with metallic properties and Lonsdaleite Si.sub.0.25Ge.sub.0.75 with a direct band gap are obtained, where Lonsdaleite Si.sub.0.25Ge.sub.0.75 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 C.sub.0.75Si.sub.0.25 and Lonsdaleite C.sub.0.5Si.sub.0.5 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.
  • Ngôn ngữ: English
  • Số nhận dạng: ISSN: 0022-2461 ; DOI: 10.1007/s10853-017-1681-6

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