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Insulator‐to‐metal transition on polyselenophene
Author(s) -
Marçal Nei,
Laks Bernardo
Publication year - 2003
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.10678
Subject(s) - bipolaron , condensed matter physics , metal–insulator transition , wave function , inverse , density of states , doping , quantum , compressibility , fermi level , materials science , physics , electrical resistivity and conductivity , quantum mechanics , thermodynamics , mathematics , electron , polaron , geometry
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. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 95: 230–236, 2003