Journal
ORGANIC ELECTRONICS
Volume 15, Issue 6, Pages 1205-1214Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.orgel.2014.03.022
Keywords
Organic dyes; DFT/TDDFT; Dual band; Donor-acceptor; Absorption spectra
Funding
- National Science Council of Taiwan [NSC 101-2113-M-011004- MY3]
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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. (C) 2014 Elsevier B.V. All rights reserved.
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