First principles study of a new large-gap nonoporous silicon crystal: Hex-Si-40

被引:22
作者
Galvani, E [1 ]
Onida, G [1 ]
Serra, S [1 ]
Benedek, G [1 ]
机构
[1] UNIV ROMA TOR VERGATA,IST NAZL FIS MAT,DIPARTIMENTO FIS,I-00133 ROME,ITALY
关键词
D O I
10.1103/PhysRevLett.77.3573
中图分类号
O4 [物理学];
学科分类号
0702 ;
摘要
We present an ab initio calculation of the structural and electronic properties of Si in a novel hexagonal, fourfold coordinated structure with 40 atoms per unit cell, obtained from the coalescence of small fullerenic cages. Hex-Si-40 has a tubular structure, inducing confined electronic states near the gap, which is widened by similar to 0.4 eV with respect to normal silicon. This system is predicted to be a very interesting, possibly photoluminescent material for optoelectronics.
引用
收藏
页码:3573 / 3576
页数:4
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