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Type: Artigo de periódico
Title: Insulator-to-metal Transition On Polyselenophene
Author: Marcal N.
Laks B.
Abstract: In this work we calculate the density of states (DOS) for long, finite one-dimension polyselenophene (PSe) chains with an ordered and a disordered distribution of bipolaron defects. The theoretical model adopted is a combination of the simple Hückel model in which the compressibility of the σ framework is explicitly taken into account. The negative-factor counting technique and the inverse iteration method were used to find the electronic DOS and the wavefunctions, respectively. Our results show the presence of extended (conducting) states at the Fermi level. This could be explained by the semiconductor-metal transition in highly doped PSe, according to the macroscopic electrical conductivity observed experimentally.
Citation: International Journal Of Quantum Chemistry. , v. 95, n. 3, p. 230 - 236, 2003.
Rights: fechado
Identifier DOI: 10.1002/qua.10678
Date Issue: 2003
Appears in Collections:Unicamp - Artigos e Outros Documentos

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