Investigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study

Simple item page
dc.creatorDeogratias, Geradius
dc.creatorAl-Qurashi, Ohoud S.
dc.creatorWazzan, Nuha
dc.creatorSeriani, Nicola
dc.creatorPogrebnaya, Tatiana P.
dc.creatorPogrebnoi, Alexander M.
dc.date2020-08-11T06:49:20Z
dc.date2020-08-11T06:49:20Z
dc.date2020-08-05
dc.date.accessioned2022-10-25T09:24:47Z
dc.date.available2022-10-25T09:24:47Z
dc.descriptionThis research article published by Springer Nature Switzerland AG., 2020
dc.descriptionDesign and synthesis of new potent sensitizers are of interest for realization of high-efficiency Dye Sensitized Solar Cells (DSSCs). Modification of the triphenylamine-based dyes by introducing suitable anchoring groups aimed at improvement of optoelectronic properties is attempted in our work. The molecular structure, molecular orbitals and energies, electronic absorption spectra, free energies of electron injection and dye regeneration, chemical reactivity parameters and adsorption to TiO2 semiconductor have been reported. Density functional theory (DFT) and time-dependent DFT (TD-DFT) were used to obtain the reported properties. The results reveal superior optical, electronic properties, chemical reactivity parameters and adsorption energies for the investigated dyes. The findings evince that the dyes featuring heterocyclic anchoring groups could be potential candidates for DSSCs’ applications; the new materials are worthy of being investigated experimentally.
dc.formatapplication/pdf
dc.identifierhttps://doi.org/10.1007/s11224-020-01596-8
dc.identifierhttps://dspace.nm-aist.ac.tz/handle/20.500.12479/857
dc.identifier.urihttp://hdl.handle.net/123456789/95760
dc.languageen
dc.publisherSpringer Nature Switzerland AG.
dc.subjectAnchoring groups
dc.subjectTD-DFT; Heterocyclic
dc.subjectTPA-based sensitizers
dc.titleInvestigation of optoelectronic properties of triphenylamine-based dyes featuring heterocyclic anchoring groups for DSSCs’ applications: a theoretical study
dc.typeArticle

Files

Collections

Research Articles [MEWES]