Influence of Donor/Acceptor Substitutions on the Properties of Photo-electricity in PPV-like Electroluminescent Polymers

Abstract

Abstract: The electronic properties and energy band structures of PPV, MEH-PPV and CN-PPV were calculated by quantum chemistry method, AM1 and EHMACC/CO, respectively. The influence of photo-electricity on PPV-like electroluminescent polymers substituted by alkyloxy(-OR) and cyano(-CN) were discussed. The result indicates that HOCO level(highest occupied crystal orbital) of polymer is raised by electron-donor(-OR) substitutions and the ionization potentials is decreased, while LUCO level(lowest unoccupied crystal orbital) is lowered by the electron-acceptor(-CN) substitution and electron affinities is increased. The band gap of polymer is decreased in both cases. At the same time, conducting type is changed from p type of PPV to n and p compatibility type of CN-PPV. The red shift of spectrum of MEH-PPV and CN-PPV and the higher electroluminescence efficiency of CN-PPV were explained. Our calculation is significant for designing new type PPV-like polymers with a high electroluminescence efficiency.

Key words: PPV-like electroluminescent polymers, Donor/acceptor substituents, Energy band structure, Quantum chemistry

CLC Number:

O641

TrendMD:

HUANG Zong-Hao, DUAN Xue-Mei, KAN Yu-He, KANG Bo-Nan, SU Zhong-Min, TANG Qian-Lin, DU Guo-Tong . Influence of Donor/Acceptor Substitutions on the Properties of Photo-electricity in PPV-like Electroluminescent Polymers[J]. Chem. J. Chinese Universities, 2002, 23(12): 2340.

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Influence of Donor/Acceptor Substitutions on the Properties of Photo-electricity in PPV-like Electroluminescent Polymers

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