Insulator-to-metal transition on polyselenophene

• Published in: International journal of quantum chemistry Vol. 95; no. 3; pp. 230 - 236
• Main Authors: Marçal, Nei, Laks, Bernardo
• Format: Journal Article
• Language: English
• Published: Hoboken Wiley Subscription Services, Inc., A Wiley Company 2003
• Subjects: compressibility; density of states; negative factor counting; simple Hückel model
• ISSN: 0020-7608; 1097-461X
• DOI: 10.1002/qua.10678

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