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.creatorDeogratias, Geradius
dc.creatorSeriani, Nicola
dc.creatorPogrebnaya, Tatiana
dc.creatorPogrebnoi, Alexander
dc.date2020-03-02T07:41:28Z
dc.date2020-03-02T07:41:28Z
dc.date2020-01-01
dc.date.accessioned2022-10-25T09:24:44Z
dc.date.available2022-10-25T09:24:44Z
dc.descriptionThis research article published by Elsevier Inc.
dc.descriptionDye-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.
dc.formatapplication/pdf
dc.identifier31683153
dc.identifierhttps://doi.org/10.1016/j.jmgm.2019.107480
dc.identifierhttp://dspace.nm-aist.ac.tz/handle/123456789/583
dc.identifier.urihttp://hdl.handle.net/123456789/95720
dc.languageen
dc.publisherElsevier Inc.
dc.subjectCyanoacrylic
dc.subjectDSSC
dc.subjectHydantoin
dc.subjectOptoelectronics
dc.subjectTriphenylamine
dc.titleTuning optoelectronic properties of triphenylamine based dyes through variation of pi-conjugated units and anchoring groups: A DFT/TD-DFT investigation.
dc.typeArticle

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