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.
ASJC Scopus subject areas
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry