A theoretical prediction of a new silicon allotrope: tP36-Si

被引：14

作者：

Cai, Xing Hong ^{[1
,2
]}

Yang, Qiang ^{[1
]}

Pang, Yong ^{[1
]}

Wang, Min ^{[1
]}

机构：

[1] Southwest Univ, Chongqing Key Lab Adv Mat & Technol Clean Energie, Sch Mat & Energy, Chongqing 400715, Peoples R China

[2] Shenzhen Inst Artificial Intelligence & Robot Soc, 14-15F,Tower G2,Rd Yabao, Shenzhen 518172, Guangdong, Peoples R China

来源：

COMPUTATIONAL MATERIALS SCIENCE | 2020年 / 173卷

关键词：

Silicon allotrope; Semiconductors; Optical absorption; Photovoltaic applications; Optical applications; TRANSPARENT CONDUCTING ELECTRODE; EXCHANGE; PHASES; SHEET;

D O I：

10.1016/j.commatsci.2019.109441

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We predict a new silicon allotrope (called tP36-Si) in theory by first-principles calculations. It consists of 36Si atoms in a unit tetragonal cell with a P4(2)/nmc space group, and exhibits a small density of 2.10 g/cm(3). The phonon dispersion and the elastic constants indicate that this structure has dynamic stability and mechanical stability. TP36-Si is a direct semiconductor with a narrow band gap of 0.58 eV, which was calculated by the HSE06 functional. Moreover, the optical properties of tP36-Si are superior to Si-I, since its spectral absorption can range from infrared, visible to ultraviolet light. The calculated X-ray diffraction (XRD) patterns and Raman spectra will provide a theoretical basis for future experimental characterization. Thus, tP36-Si may possess potential applications in the fields of electronic, optical and photovoltaic devices due to its narrow direct band gap and good optical absorption.

引用

页数：5

共 33 条

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