Solution-processed small-molecule organic solar cells based on non-aggregated zinc phthalocyanine derivatives: A comparative experimental and theoretical study

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dc.authoridYurtdas, Semih/0000-0002-5556-2196
dc.authoridYUZER, ABDULCELIL/0000-0002-2287-4126
dc.authoridince, tuncay/0000-0002-5150-3463
dc.authoridTozlu, Cem/0000-0003-4192-5512
dc.authoridKurtay, Gulbin/0000-0003-0920-8409
dc.authoridGULLU, Mustafa/0000-0003-3905-1094
dc.authoridInce, Mine/0000-0002-9164-0446
dc.contributor.authorYuzer, A. Celil
dc.contributor.authorKurtay, Gulbin
dc.contributor.authorInce, Tuncay
dc.contributor.authorYurtdas, Semih
dc.contributor.authorHarputlu, Ersan
dc.contributor.authorOcakoglu, Kasim
dc.contributor.authorGullu, Mustafa
dc.date.accessioned2025-03-17T12:27:02Z
dc.date.available2025-03-17T12:27:02Z
dc.date.issued2021
dc.departmentTarsus Üniversitesi
dc.description.abstractA series of non-aggregated zinc phthalocyanine derivatives containing either bulky thiophenol or phenol substituents were synthesized as a novel donor component for bulk heterojunction (BHJ) solar cell applications. The molecular structure and photophysical properties of ZnPc derivatives were investigated by combined experimental and theoretical studies using density functional theory (DFT) and time-dependent DFT (TD-DFT) methods. In order to evaluate the physical properties of ZnPcs in the solvent environment, we applied the conductor-like polarizable continuum model (CPCM). Within this scope, light-harvesting efficiency (LHE), excited-state lifetime (?), maximum absorption wavelengths (?max), oscillator strength (f) and hyperpolarizability (? tensors) were calculated both in vacuum and chloroform (? = 4.9) medium. Furthermore, divergent types of global descriptors such as EHOMO, ELUMO, and bandgap (Egap) energies, ionization potential (I), electron affinity (A), hardness (?), and electrophilicity index (?) were also calculated. Our computational findings revealed that the linker heteroatoms [sulfur for the ZnPc (1?2); oxygen for the ZnPc (3?4) including the substituent type (isopropyl for the ZnPc (2?4), and phenyl for the ZnPc (1?3] severely affected the photophysical properties of the dyes. In relation, theoretical results are in good accordance with our experimental observations. Finally, ZnPc derivatives were used as a donor component and PC61BM as an acceptor material in BHJ solar cells, displaying a maximum power conversion efficiency of 0.8%. Compared with ZnPcs 1?2, ZnPc 3?4 based cells showed an inferior photovoltaic performance. These results are promising and should encourage further studies on BHJ solar cells using near-infrared absorbing and non-aggregated ZnPcs.
dc.description.sponsorshipScientific and Technological Research Council of Turkey, TUBITAK [117Z377]
dc.description.sponsorshipThis work was supported by The Scientific and Technological Research Council of Turkey, TUBITAK (Grant 117Z377).
dc.identifier.doi10.1016/j.mssp.2021.105777
dc.identifier.issn1369-8001
dc.identifier.issn1873-4081
dc.identifier.scopus2-s2.0-85102086260
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.mssp.2021.105777
dc.identifier.urihttps://hdl.handle.net/20.500.13099/2009
dc.identifier.volume129
dc.identifier.wosWOS:000641416200001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Sci Ltd
dc.relation.ispartofMaterials Science in Semiconductor Processing
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250316
dc.subjectZinc phthalocyanine
dc.subjectBulk-heterojunction (BHJ) solar cells
dc.subjectDFT
dc.subjectTD-DFT
dc.subjectHOMO-LUMO energy levels
dc.subjectSmall molecule
dc.titleSolution-processed small-molecule organic solar cells based on non-aggregated zinc phthalocyanine derivatives: A comparative experimental and theoretical study
dc.typeArticle

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