Author(s):
Ramos, Marta M. D. 
; Almeida, A. M.
Date: 2001
Persistent ID: http://hdl.handle.net/1822/3346
Origin: RepositóriUM - Universidade do Minho
Subject(s): Conjugated polymers
Document details
Charge induced-defects in Poly (P-Phenylene Vinylene) (PPV)
Description
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.
Document Type
Article
Language English
Language English
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