Six new silicon phases with direct band gaps

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 Imm, 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.