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Electronic structure of disordered conjugated polymers: polythiophenes.
J Phys Chem B ; 113(2): 409-15, 2009 Jan 15.
Artigo em Inglês | MEDLINE | ID: mdl-19099442
ABSTRACT
Electronic structure of disordered semiconducting conjugated polymers was studied. Atomic structure was found from a classical molecular dynamics simulation, and the charge patching method was used to calculate the electronic structure with the accuracy similar to the one of density functional theory in local density approximation. The total density of states, the local density of states at different points in the system, and the wave functions of several states around the gap were calculated in the case of poly(3-hexylthiophene) (P3HT) and polythiophene (PT) systems to gain insight into the origin of disorder in the system, the degree of carrier localization, and the role of chain interactions. The results indicated that disorder in the electronic structure of alkyl-substituted polythiophenes comes from disorder in the conformation of individual chains, while in the case of polythiophene there is an additional contribution due to disorder in the electronic coupling between the chains. Each of the first several wave functions in the conduction and valence band of P3HT is localized over several rings of a single chain. It was shown that the localization can be caused in principle both by ring torsions and chain bending; however, the effect of ring torsions is much stronger. PT wave functions are more complicated due to larger interchain electronic coupling and are not necessarily localized on a single chain.

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Texto completo: Disponível Coleções: Bases de dados internacionais Base de dados: MEDLINE Idioma: Inglês Revista: J Phys Chem B Assunto da revista: Química Ano de publicação: 2009 Tipo de documento: Artigo País de afiliação: Estados Unidos