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. Onida
Secondo
;
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.
Settore FIS/03 - Fisica della Materia
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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/2434/189742
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