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Int. J. Mol. Sci. 2016, 17(5), 721; doi:10.3390/ijms17050721

Design of Acceptors with Suitable Frontier Molecular Orbitals to Match Donors via Substitutions on Perylene Diimide for Organic Solar Cells

1
College of Resource and Environmental Science, Jilin Agricultural University, Changchun 130118, China
2
College of Chemistry and Chemical Engineering, Chifeng University, Chifeng 024000, China
*
Authors to whom correspondence should be addressed.
Academic Editor: Marie-Christine Bacchus
Received: 19 April 2016 / Revised: 3 May 2016 / Accepted: 5 May 2016 / Published: 13 May 2016
(This article belongs to the Section Physical Chemistry, Theoretical and Computational Chemistry)
View Full-Text   |   Download PDF [4978 KB, uploaded 13 May 2016]   |  

Abstract

A series of perylene diimide (PDI) derivatives have been investigated at the CAM-B3LYP/6-31G(d) and the TD-B3LYP/6-31+G(d,p) levels to design solar cell acceptors with high performance in areas such as suitable frontier molecular orbital (FMO) energies to match oligo(thienylenevinylene) derivatives and improved charge transfer properties. The calculated results reveal that the substituents slightly affect the distribution patterns of FMOs for PDI-BI. The electron withdrawing group substituents decrease the FMO energies of PDI-BI, and the electron donating group substituents slightly affect the FMO energies of PDI-BI. The di-electron withdrawing group substituents can tune the FMOs of PDI-BI to be more suitable for the oligo(thienylenevinylene) derivatives. The electron withdrawing group substituents result in red shifts of absorption spectra and electron donating group substituents result in blue shifts for PDI-BI. The –CN substituent can improve the electron transport properties of PDI-BI. The –CH3 group in different positions slightly affects the electron transport properties of PDI-BI. View Full-Text
Keywords: perylene diimide derivatives; frontier molecular orbitals; optical properties; charge transport property; organic solar cells perylene diimide derivatives; frontier molecular orbitals; optical properties; charge transport property; organic solar cells
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Lv, X.; Li, Z.; Li, S.; Luan, G.; Liang, D.; Tang, S.; Jin, R. Design of Acceptors with Suitable Frontier Molecular Orbitals to Match Donors via Substitutions on Perylene Diimide for Organic Solar Cells. Int. J. Mol. Sci. 2016, 17, 721.

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