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Density of states and wave function localization in disordered conjugated polymers: a large scale computational study.
J Phys Chem B ; 115(8): 1792-7, 2011 Mar 03.
Artigo em Inglês | MEDLINE | ID: mdl-21291182
We present large-scale calculations of electronic structure of strongly disordered conjugated polymers. The calculations have been performed using the density functional theory based charge patching method for the construction of single-particle Hamiltonian and the overlapping fragments method for the efficient diagonalization of that Hamiltonian. We find that the hole states are localized due to the fluctuations of the electrostatic potential and not by the breaks in the conjugation of the polymer chain. The tail of the density of hole states exhibits an exponentially decaying behavior. The main features of the electronic structure of the system can be described by an one-dimensional nearest neighbor tight-binding model with a correlated Gaussian distribution of on-site energies and constant off-site coupling elements.





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: 2011 Tipo de documento: Artigo País de afiliação: Estados Unidos