Publicação

Charge induced-defects in Poly (P-Phenylene Vinylene) (PPV)

Detalhes bibliográficos
Resumo:	We use a molecular dynamics method with semi-empirical quantum chemistry at the complete neglect of differential overlap (CNDO) level to study the charge-induced structural relaxation of poly(p-phenylene vinylene) (PPV) backbone, as a result of charge injection in light emitting diodes. Our results suggest that structural relaxation of PPV is accompanied by a local change in the electronic structure of the polymer leading to commonly known defects. The mobility of these defects along the polymer chains of different finite length was estimated from computer experiments. The charge rearrangement among the PPV atoms is also discussed.
Autores principais:	Ramos, Marta M. D.
Outros Autores:	Almeida, A. M.
Assunto:	Conjugated polymers
Ano:	2001
País:	Portugal
Tipo de documento:	artigo
Tipo de acesso:	acesso aberto
Instituição associada:	Universidade do Minho
Idioma:	inglês
Origem:	RepositóriUM - Universidade do Minho

Descrição
Resumo:	We use a molecular dynamics method with semi-empirical quantum chemistry at the complete neglect of differential overlap (CNDO) level to study the charge-induced structural relaxation of poly(p-phenylene vinylene) (PPV) backbone, as a result of charge injection in light emitting diodes. Our results suggest that structural relaxation of PPV is accompanied by a local change in the electronic structure of the polymer leading to commonly known defects. The mobility of these defects along the polymer chains of different finite length was estimated from computer experiments. The charge rearrangement among the PPV atoms is also discussed.