Tuning the visible-NIR absorption of azulenocyanine-based photosensitizers

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dc.contributor.authorGranados-Tavera, Kevin
dc.contributor.authorZambrano-Angulo, Michael
dc.contributor.authorHidalgo-Rosa, Yoan
dc.contributor.authorZarate, Ximena
dc.contributor.authorCardenas-Jiron, Gloria
dc.date.accessioned2025-01-20T21:02:04Z
dc.date.available2025-01-20T21:02:04Z
dc.date.issued2022
dc.description.abstractA new photosensitizer 1-WS55 (dyad) based on two dyes with excellent properties, azulenocyanine (1) and WS55, is proposed at the density functional theory level (M06/def2-SVP). 1 is a dye having a broad NIR absorption (similar to 1000 nm), and WS55 is a metal-free organic dye that presents a huge photoelectric conversion efficiency (PCE) of 9.5%. The dyad presents a panchromatic absorption along the UV-Vis-NIR region. It exhibits two intense Q bands (880, 926 nm) in the NIR region, one strong band (672 nm) in the visible region, and several bands in 300-600 nm. Charge transfer bands in the dyad from 1 to WS55 were found in the visible region, which favors the adsorption on an anatase TiO2 surface. The interaction energies dyad (dye)-TiO2 were calculated as a periodic system and corrected by the basis set superposition error. These show better adsorption for the dyad than fragments 1 and WS55. The electron injection calculated from the dye (dyad) to TiO2 suggests an efficient solar energy conversion because of Delta G(inj) > 0.2 eV. Additionally, calculations performed for the reorganization energy of electrons and holes indicate that the dyad presents the highest charge mobility. In summary, the dyad proposed 1-WS55 constitutes an excellent candidate to be used as a potential photosensitizer for the DSSCs.
dc.fuente.origenWOS
dc.identifier.doi10.1007/s00894-022-05329-y
dc.identifier.eissn0948-5023
dc.identifier.issn1610-2940
dc.identifier.urihttps://doi.org/10.1007/s00894-022-05329-y
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/93006
dc.identifier.wosidWOS:000864629200001
dc.issue.numero11
dc.language.isoen
dc.revistaJournal of molecular modeling
dc.rightsacceso restringido
dc.subjectAzulenocyanine
dc.subjectDSSC
dc.subjectElectron injection
dc.subjectPhotosensitizer
dc.subjectws55
dc.subjectDFT
dc.subject.ods07 Affordable and Clean Energy
dc.subject.odspa07 Energía asequible y no contaminante
dc.titleTuning the visible-NIR absorption of azulenocyanine-based photosensitizers
dc.typeartículo
dc.volumen28
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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