Theoretical prediction of a novel hexagonal narrow-gap silicon allotrope under high pressures
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2024-02-13 |
| Journal | Semiconductor Science and Technology |
| Authors | Huimin Hu, JināHo Choi |
| Institutions | Soochow University |
| Citations | 1 |
Abstract
Section titled āAbstractāAbstract 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 sp 3 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 eV. It possesses three Si basis atoms in the unit cell, and we named it Si 3 . Interestingly, when subjected to strain, it undergoes a transition from a semiconductive state to a metallic state. Furthermore, moderate tensile strain enhances the interactions between silicon and lithium atoms, suggesting its potential for Li-ion batteries. Additionally, Si 3 exhibits exceptional sunlight absorption across a wide range of wavelengths, with a significantly higher light absorption intensity than cubic diamond silicon. These findings have important implications for photovoltaic applications.