Theoretical prediction of a novel hexagonal narrow-gap silicon allotrope under high pressures
Huimin Hu,
Jin-Ho Choi
Abstract:Silicon material plays a vital role in contemporary technology-related fields, including electronics and the photovoltaics. There is a growing demand for exploring new silicon structures with potential applications, and numerous metastable structures have been reported. In this study, we present the prediction of a novel stable sp3 hybridized silicon allotrope using particle swarm optimization global structure search. The predicted Si allotrope is a semiconductor with an indirect band gap of approximately 0.21… Show more
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