fvs-Si48: a direct bandgap silicon allotrope
文献情報
Menglei Hu, Ziao Wang, Yanheng Xu, Jiechun Liang, Jiagen Li, Xi Zhu
A structurally stable silicon allotrope is predicted by means of first principles calculations. This new structure is composed of a six-membered ring, a five-membered ring and a three-membered ring with the space group PA and fvs topology, which is named fvs-Si48. The calculations of geometrical, vibrational, and electronic and optical properties reveal that fvs-Si48 has good mechanical stability with a mass density of 1.86 g cm−3. More importantly, it is a semiconductor with a direct band gap of 2.15 eV. From the analysis of its optical properties, there is the possibility of its synthesis in theory. This fvs-Si48 could have a wide range of applications in photo catalysts, optoelectronics, hydrogen storage and aerospace engineering.
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