Theoretical Studies on the Effect of Push/Pull Substituent on the Electronic Structure and Spectroscopic Properties of PCBM

doi:10.3969/j.issn.0251-0790.2012.03.030

Abstract

Abstract:

The geometric and electronic properties of [6,6]-phenyl-C₆₁-butyric acid methyl ester(PCBM) and its four new derivatives, with electron-donating and electron-withdrawing group on p-position of phenyl ring, as electron acceptor materials in bulk heterojunction organic solar cell were studied by density functional theory(DFT). The influences of substituent on frontier molecular orbitals were investigated by the corrected lowest unoccupied molecular oribital(LUMO) energy with the lowest excitation energy. UV-Vis spectrum properties and electron states were investigated by time-depended density functional theory(TD-DFT) on the basis of the ground state geometry. Furthermore, we also calculated the electron reorganization energy and electron affinity energy to predict the electron mobility of the five compounds. The results indicate that the electron-donating substituents introduced on the phenyl ring of PCBM will improve the LUMO energy and enhance the absorption strength of visible region of the UV-Vis spectrum. Particularly, the compound 5 has the most excellent charge transfer property of all the compounds. There are no significant changes while introducing electron-withdrawing substituent groups on the same position in PCBM.

Key words: [6,6]-Phenyl-C₆₁-butyric acid methyl ester(PCBM), Push/pull electron group, Reorganization energy, Electron absorption spectrum, Density functional theory(DFT)

CLC Number:

O641

TrendMD:

LI Chun-Min, KAN Yu-He, XU Ying-Ying, DUAN Yu-Ai, SU Zhong-Min. Theoretical Studies on the Effect of Push/Pull Substituent on the Electronic Structure and Spectroscopic Properties of PCBM[J]. Chem. J. Chinese Universities, doi: 10.3969/j.issn.0251-0790.2012.03.030.

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