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Design strategies of metal free-organic sensitizers for dye sensitized solar cells: Role of donor and acceptor monomers |
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| Affiliation: | 1. Center for Organic Electronic and Alternative Energy, Department of Chemistry and Center of Excellence for Innovation in Chemistry, Faculty of Science, Ubon Ratchathani University, Ubon Ratchathani 34190, Thailand;2. School of Chemistry and Center of Excellence for Innovation in the Chemistry, Institute of Science, Suranaree University of Technology, Nakhon Ratchasima 30000, Thailand;3. National Nanotechnology Center, National Science and Technology Development Agency, Klong Luang, Pathumthani 12120, Thailand;1. Department of Chemistry, Chung-Ang University, Seoul 156-756, Republic of Korea;2. Center for Molecular Spectroscopy and Dynamics, Institute for Basic Science (IBS), Korea University, Seoul 136-701, Republic of Korea;3. Department of Chemistry, Korea University, Seoul 136-701, Republic of Korea |
| Abstract: | A series of metal free organic sensitizers have been designed and their optoelectronic properties for DSSC applications have been systematically investigated using density functional theory (DFT) and time dependent density functional theory (TD-DFT) methods. The role of donor/acceptor monomers on the electron donating/withdrawing abilities has been discussed and promising donor–acceptor combinations are screened. Based on this screening, some of novel metal free sensitizers have been designed and their electronic and spectral properties have been investigated using DFT/TDDFT methods. Our results show that the designed molecules are promising candidates to provide good performances as sensitizers in the DSSC applications. |
| Keywords: | Organic dyes DFT/TDDFT Dual band Donor–acceptor Absorption spectra |
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