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Tunc, Gulenay; Zambrano-Angulo, Michael; Arslan, Baris Seckin; Guzel, Emre; Nebioglu, Mehmet; Ahsen, Vefa; Sisman, Ilkay; Cardenas-Jiron, Gloria; Gurek, Ayse Gul
{ "@context": "https://schema.org/", "@id": 232114, "@type": "ScholarlyArticle", "creator": [ { "@type": "Person", "affiliation": "Gebze Tech Univ, Dept Chem, Kocaeli, Turkey", "name": "Tunc, Gulenay" }, { "@type": "Person", "affiliation": "Univ Santiago Chile USACH, Fac Chem & Biol, Lab Theoret Chem, Santiago, Chile", "name": "Zambrano-Angulo, Michael" }, { "@type": "Person", "affiliation": "Sakarya Univ, Dept Chem, Sakarya, Turkey", "name": "Arslan, Baris Seckin" }, { "@type": "Person", "affiliation": "Sakarya Univ Appl Sci, Fac Technol, Dept Fundamental Sci, Sakarya, Turkey", "name": "Guzel, Emre" }, { "@type": "Person", "name": "Nebioglu, Mehmet" }, { "@type": "Person", "affiliation": "Gebze Tech Univ, Dept Chem, Kocaeli, Turkey", "name": "Ahsen, Vefa" }, { "@type": "Person", "name": "Sisman, Ilkay" }, { "@type": "Person", "affiliation": "Univ Santiago Chile USACH, Fac Chem & Biol, Lab Theoret Chem, Santiago, Chile", "name": "Cardenas-Jiron, Gloria" }, { "@type": "Person", "affiliation": "Gebze Tech Univ, Dept Chem, Kocaeli, Turkey", "name": "Gurek, Ayse Gul" } ], "datePublished": "2021-01-01", "description": "Push-pull zinc phthalocyanine dyes bearing hexylsulfanyl moieties as electron donors and carboxyethynyl as mono- or di-anchoring groups have been designed, synthesized and tested as sensitizers in dye-sensitized solar cells (DSSCs). The effects of the anchoring groups on the optical, electrochemical and photovoltaic properties were investigated. The incorporation of a carboxyethynyl group in GT23 has a considerable effect on preventing dye aggregation due to its relatively non-planar structure. The mono-anchoring dye bearing a phenyl carboxyethynyl group, GT5, has a higher molar extinction coefficient and sufficient charge injection into the TiO2 conduction band. Therefore, GT5 achieved at least 90% higher power conversion efficiency than the di-anchoring dyes (GT31 and GT32). Time-dependent density functional theory (PBE0/6-31G(d,p)) was also used to calculate the electronic absorption spectra, which predicted very well the measured UV-Vis with an error of up to 0.11 eV for the Q bands and 0.3 eV for the B bands. The longest charge transfer bands are obtained in the visible light region and they correspond to a transfer phthalocyanine core -> substituent with a carboxyethynyl group where the absorptions of GT32 (465 nm) and GT31 (461 nm) are red-shifted compared to GT23 (429 nm) and GT5 (441 nm). The interaction energy between the phthalocyanine and a cluster of anatase-TiO2 (H4Ti40O82) was calculated using density functional theory. For all phthalocyanines, the interaction favored is monodentate and corresponds to -O(OH)MIDLINE HORIZONTAL ELLIPSISTi(TiO2), where the stronger interaction occurs for GT32 (-2.11 eV) and GT31 (-2.25 eV). This study presents the molecular combination of the anchoring groups in zinc phthalocyanine sensitizers, which is one of the effective strategies for improving the performance of DSSCs.", "headline": "Insight into the effects of the anchoring groups on the photovoltaic performance of unsymmetrical phthalocyanine based dye-sensitized solar cells", "identifier": 232114, "image": "https://aperta.ulakbim.gov.tr/static/img/logo/aperta_logo_with_icon.svg", "license": "http://www.opendefinition.org/licenses/cc-by", "name": "Insight into the effects of the anchoring groups on the photovoltaic performance of unsymmetrical phthalocyanine based dye-sensitized solar cells", "url": "https://aperta.ulakbim.gov.tr/record/232114" }
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