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.
First principles study of a new large-gap nanoporous silicon crystal: Hex-Si-40 / E. Galvani, G. Onida, S. Serra, G. Benedek. - In: PHYSICAL REVIEW LETTERS. - ISSN 0031-9007. - 77:17(1996), pp. 3573-3576.
First principles study of a new large-gap nanoporous silicon crystal: Hex-Si-40
G. OnidaSecondo
;
1996
Abstract
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.Pubblicazioni consigliate
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