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fvs-Si48: a direct bandgap silicon allotrope
时间:2022-01-07 13:32:32
作品信息

期刊

PCCP

标题

fvs-Si48: a direct bandgap silicon allotrope

作者

Menglei Hu, Ziao Wang, Yanheng Xu, Jiechun Liang, Jiagen Li  and  Xi Zhu 

摘要

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[3 with combining macron] 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.

原文链接

https://pubs.rsc.org/en/content/articlelanding/2018/cp/c8cp03165g

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