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.
Titolo: | First principles study of a new large-gap nanoporous silicon crystal: Hex-Si-40 |
Autori: | ONIDA, GIOVANNI (Secondo) |
Settore Scientifico Disciplinare: | Settore FIS/03 - Fisica della Materia |
Data di pubblicazione: | 1996 |
Rivista: | |
Tipologia: | Article (author) |
Digital Object Identifier (DOI): | http://dx.doi.org/10.1103/PhysRevLett.77.3573 |
Appare nelle tipologie: | 01 - Articolo su periodico |