Autor(es):
Ramos, Marta M. D. 
; Almeida, A. M.
Data: 2001
Identificador Persistente: http://hdl.handle.net/1822/3346
Origem: RepositóriUM - Universidade do Minho
Assunto(s): Conjugated polymers
Detalhes do Documento
Charge induced-defects in Poly (P-Phenylene Vinylene) (PPV)
Descrição
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.
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.
Tipo de Documento
Artigo
Idioma Inglês
Idioma Inglês
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