Journal
SCIENTIFIC REPORTS
Volume 7, Issue -, Pages -Publisher
NATURE PUBLISHING GROUP
DOI: 10.1038/srep45688
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Funding
- National Natural Science Foundation of China [11404055, 91436002, 11374353, 11274149]
- National Basic Research Program of China [2016YFA02008000]
- China Postdoctoral Science Foundation [2016M590270]
- Heilongjiang Postdoctoral Grant [LBH-Z15002]
- Heilongjiang Provincial Youth Science Foundation [QC2013C006]
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Three benzimidazole-based organic dyes, possessing the same triphenylamine donors and cyanoacrylic acid acceptors with the bithiophene pi-bridges combined in different nuclear positions of benzimidazole, were investigated in the utility of dye-sensitizer solar cells. The structure, molecular orbital and energy, absorption spectra and some important parameters (such as light harvesting efficiency (LHE), electron injection driving force, the electron injection time, chemical reactivity parameters, vertical dipole moment as well as interaction models of dye-I-2) were obtained according to Newns-Anderson model and DFT calculation. The process and strength of charge transfer and separation were visualized with charge different density and index of spatial extent (S, D and.q). Current work paid attention to the new T-shaped dyes to reveal the relation between the structure and photoelectric performance. Furthermore, nine dyes (substitution of alkyl chains and pi-bridges) have been designed and characterized to screen promising sensitizer candidates with excellent photoelectronic properties.
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