Six new silicon phases with direct band gaps

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

Research output: Contribution to journalArticle

Abstract

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
Volume21
Issue number36
DOIs
StatePublished - Jan 1 2019

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Silicon
Energy gap
silicon
Carbon
elastic anisotropy
Diamond
carbon
Electronic properties
Optoelectronic devices
Density functional theory
Anisotropy
Substitution reactions
Optical properties
Crystal structure
diamonds
Throughput
mechanical properties
substitutes
density functional theory
optical properties

ASJC Scopus subject areas

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

Cite this

Six new silicon phases with direct band gaps. / Wei, Qun; Tong, Wen; Wei, Bing; Zhang, Meiguang; Peng, Xihong.

In: Physical Chemistry Chemical Physics, Vol. 21, No. 36, 01.01.2019, p. 19963-19968.

Research output: Contribution to journalArticle

Wei, Qun ; Tong, Wen ; Wei, Bing ; Zhang, Meiguang ; Peng, Xihong. / Six new silicon phases with direct band gaps. In: Physical Chemistry Chemical Physics. 2019 ; Vol. 21, No. 36. pp. 19963-19968.
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