Six new silicon phases with direct band gaps

Qun Wei, Wen Tong, Bing Wei, Meiguang Zhang, Xihong Peng

Research output: Contribution to journalArticlepeer-review

16 Scopus citations


Six new silicon phases with direct band gaps were found through silicon atomic substitution of carbon in the known carbon structures via high-throughput calculations. The six newly discovered Si phases are in the space groups of Im3m, C2/c, I4/mcm, I4/mmm, P21/m, and P4/mbm, respectively. Their crystal structures, stabilities, mechanical properties, elastic anisotropy, and electronic and optical properties were systematically studied using first-principles density functional theory calculations. All the new phases were proved to be thermodynamically and mechanically stable at ambient pressure. The direct band gap values in the range of 0.658-1.470 eV and the excellent optoelectronic properties of these six Si allotropes suggest that they are promising photovoltaic materials compared to diamond silicon.

Original languageEnglish (US)
Pages (from-to)19963-19968
Number of pages6
JournalPhysical Chemistry Chemical Physics
Issue number36
StatePublished - 2019

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry


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