TY - JOUR
T1 - Six new silicon phases with direct band gaps
AU - Wei, Qun
AU - Tong, Wen
AU - Wei, Bing
AU - Zhang, Meiguang
AU - Peng, Xihong
N1 - Funding Information:
This work was financially supported by the National Natural Science Foundation of China (Grant No.: 11204007), the Natural Science New Star of Science and Technologies Research Plan in Shaanxi Province of China (Grant No. 2017KJXX-53), and the Natural Science Basic Research plan in Shaanxi Province of China (Grant No. 2019JM-353). We also acknowledge the computing facilities at the High Performance Computing Center of Xidian University.
Publisher Copyright:
© 2019 the Owner Societies.
PY - 2019
Y1 - 2019
N2 - 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.
AB - 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.
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U2 - 10.1039/c9cp03128f
DO - 10.1039/c9cp03128f
M3 - Article
C2 - 31478037
AN - SCOPUS:85072362899
SN - 1463-9076
VL - 21
SP - 19963
EP - 19968
JO - Physical Chemistry Chemical Physics
JF - Physical Chemistry Chemical Physics
IS - 36
ER -