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Tuning optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated units and anchoring groups: A DFT/TD-DFT investigation.

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dc.contributor.author Deogratias, Geradius
dc.contributor.author Seriani, Nicola
dc.contributor.author Pogrebnaya, Tatiana
dc.contributor.author Pogrebnoi, Alexander
dc.date.accessioned 2020-03-02T07:41:28Z
dc.date.available 2020-03-02T07:41:28Z
dc.date.issued 2020-01-01
dc.identifier.other 31683153
dc.identifier.uri https://doi.org/10.1016/j.jmgm.2019.107480
dc.identifier.uri http://dspace.nm-aist.ac.tz/handle/123456789/583
dc.description This research article published by Elsevier Inc. en_US
dc.description.abstract Dye-sensitized solar cells (DSSCs) have attracted widespread attention due to their unique features. In the present work, molecular engineered triphenylamine based dyes featuring donor-bridge-acceptor architecture have been considered and investigated for suitable properties for DSSCs applications. Hydantoin anchoring group has been introduced replacing the commonly used cyanoacrylic acid to improve the long-term stability of the device. Results on the effects of varied anchoring groups and pi-spacers have been interpreted from the viewpoint of DFT/TD-DFT calculations. Designed sensitizers exhibit suitable light-harvesting efficiencies, excited-state lifetimes, electron injection and regeneration abilities. Red-shifted electronic spectra are observed for three hydantoin dyes compared to others in the same family. Further analysis of chemical descriptors and observation from full-electron donor-acceptor map reveal that the three dyes among nine are potential materials with promising properties towards improving DSSCs performance. en_US
dc.language.iso en en_US
dc.publisher Elsevier Inc. en_US
dc.subject Cyanoacrylic en_US
dc.subject DSSC en_US
dc.subject Hydantoin en_US
dc.subject Optoelectronics en_US
dc.subject Triphenylamine en_US
dc.title Tuning optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated units and anchoring groups: A DFT/TD-DFT investigation. en_US
dc.type Article en_US


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