Direct and quasi-direct band gap silicon allotropes with remarkable stability

被引：61

作者：

He, Chaoyu ^{[1
,2
]}

Zhang, Chunxiao ^{[1
,2
]}

Li, Jin ^{[1
,2
]}

Peng, Xiangyang ^{[1
,2
]}

Meng, Lijun ^{[1
,2
]}

Tang, Chao ^{[1
,2
]}

Zhong, Jianxin ^{[1
,2
]}

机构：

[1] Xiangtan Univ, Sch Phys & Optoelect, Xiangtan 411105, Peoples R China

[2] Xiangtan Univ, Hunan Key Lab Micronano Energy Mat & Devices, Xiangtan 411105, Hunan, Peoples R China

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2016年 / 18卷 / 14期

基金：

中国国家自然科学基金;

关键词：

TOTAL-ENERGY CALCULATIONS; HIGH-PRESSURE PHASES; AB-INITIO; TEMPERATURE-DEPENDENCE; GERMANIUM; GRAPHITE; STATE;

D O I：

10.1039/c6cp00451b

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In our present work, five previously proposed sp(3) carbon crystals were suggested as silicon allotropes and their stabilities, electronic and optical properties were investigated using the first-principles method. We find that these allotropes with direct or quasi-direct band gaps in a range of 1.2-1.6 eV are very suitable for applications in thin-film solar cells. They display strong adsorption coefficients in the visible range of sunlight in comparison with diamond silicon. These five silicon allotropes are confirmed to possess positive dynamical stability and remarkable themodynamical stability close to that of diamond silicon. In particular, the direct band gap M585-silicon possessing energy higher than diamond silicon only 25 meV per atom is expected to be experimentally produced for thin-film solar cells.

引用

页码：9682 / 9686

页数：5

共 49 条

[1] Crystal Structure of Cold Compressed Graphite [J].