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- Title
Computational study on optoelectronic and charge transport properties of diketopyrrolopyrrole-based A–D–A–D–A structure molecules for organic solar cells.
- Authors
Luo, Dongmei; Jin, Ruifa; Han, Xueli; Li, Kexin
- Abstract
Eight novel diketopyrrolopyrrole (DPP)-based A–D–A–D–A structure molecules were designed for organic solar cells (OSCs) applications. In these molecules, the electron-deficient DPP and dicyanovinyl groups were used as the acceptor groups and different planar electron-rich groups were employed as the donor π-bridges. Applying the B3LYP/6–31G (d,p) and TD-B3LYP/6–31G (d,p) methods, the optoelectronic and charge transport properties were investigated. It turned out that the different π-bridges can tune effectively the frontier molecular orbital energy levels, band gap, and absorption spectra. Furthermore, the different π-bridges also affect the charge transport properties of the designed molecules. Our results suggest that the investigated molecules can serve as donor materials. Additionally, some investigated molecules can also be used as hole and/or electron transport materials for OSCs.
- Subjects
PHOTOVOLTAIC cells; SOLAR cells; MOLECULES; FRONTIER orbitals; ELECTRON transport; ABSORPTION spectra; ORGANIC anion transporters
- Publication
Journal of Molecular Modeling, 2019, Vol 25, Issue 11, pN.PAG
- ISSN
1610-2940
- Publication type
Article
- DOI
10.1007/s00894-019-4230-1