On the quest for solar energy harvesters and nonlinear optics: a DFT exploration of A-D-D-A framework with varying sp2 hybridization

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dc.contributor.authorGüleryüz, Cihat
dc.contributor.authorRehman, Muhammad M. U.
dc.contributor.authorHassan, Abrar U.
dc.contributor.authorAbass, Zainab A.
dc.contributor.authorMohyuddin, Ayesha
dc.contributor.authorZafar, Muddassar
dc.contributor.authorAlotaibi, Mohammed T.
dc.date.accessioned2024-12-27T06:54:29Z
dc.date.available2024-12-27T06:54:29Z
dc.date.issued2025en_US
dc.departmentMeslek Yüksekokulları, Sağlık Hizmetleri Meslek Yüksekokulu, Optisyenlik Programıen_US
dc.description.abstractIn response to address the constraints of fullerene analogues, scientists are constantly working on developing low-cost fullerene-free functionalization for nanoscale organic photovoltaics. During the present study, the computational design and analysis of 14 new non-fullerene dyes (IDIC-O-1 to IDIC-O-14) centered on indacenodithiophene (IDIC) core are proposed with sp2-hybridized nitrogen at varying positions. Regarding their UV–visible assessment, several long-range and range-separated functionals like B3LYP, CAM-B3LYP, ωB97XD, and APFD using the 6-311G + (d,p) basis set have been employed to identify their optimal level of density functional theory (DFT) with an impressive correlation at the CAM-B3LYP level. Their global hardness (η) and global electrophilicity (ω) natures show their persistent nature. The energy gaps (Egaps) are lesser than IDIC and IDIC-O to imply an easier electronic transition. When contrasted to the IDIC-O, the findings indicate that its broad absorption spectrum had a redshift. The efficient HOMO → LUMO-based CT was investigated, and an open-circuit voltage (Voc) study is done on HOMOIDIC → LUMOAcceptor. All dyes have their Voc values lower than reference (IDIC-O) except IDIC-O-11 with a positive value. These lower reorganization energies (RE) for holes and electrons indicate a greater charge transfer (CT). When contrasted to the IDIC-O, the newly designed dyes have better characteristics for solar cell performance.en_US
dc.identifier.citationGüleryüz, C., Rehman, M. M. U., Hassan, A. U., Abass, Z. A., Mohyuddin, A., Zafar, M., Alotaibi, M. T. (2025). On the quest for solar energy harvesters and nonlinear optics: a DFT exploration of A-D-D-A framework with varying sp2 hybridization. Journal of Computational Electronics, 24(1). 10.1007/s10825-024-02240-yen_US
dc.identifier.issn1569-8025
dc.identifier.issue1en_US
dc.identifier.scopus2-s2.0-85212517104
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://hdl.handle.net/20.500.12939/5122
dc.identifier.volume24en_US
dc.identifier.wosWOS:001380059200004
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorGüleryüz, Cihat
dc.language.isoen
dc.publisherSpringeren_US
dc.relation.ispartofJournal of Computational Electronics
dc.relation.isversionof10.1007/s10825-024-02240-yen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectDFTen_US
dc.subjectElectrophilicityen_US
dc.subjectEnergy gapsen_US
dc.subjectOpen-circuit voltageen_US
dc.subjectOrganic photovoltaicsen_US
dc.titleOn the quest for solar energy harvesters and nonlinear optics: a DFT exploration of A-D-D-A framework with varying sp2 hybridization
dc.typeArticle

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