1 Ocak 2021 Dergi makalesi Açık Erişim

Tunc, Gulenay; Zambrano-Angulo, Michael; Arslan, Baris Seckin; Guzel, Emre; Nebioglu, Mehmet; Ahsen, Vefa; Sisman, Ilkay; Cardenas-Jiron, Gloria; Gurek, Ayse Gul

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    "creators": [
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        "affiliation": "Gebze Tech Univ, Dept Chem, Kocaeli, Turkey", 
        "name": "Tunc, Gulenay"
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      {
        "affiliation": "Univ Santiago Chile USACH, Fac Chem & Biol, Lab Theoret Chem, Santiago, Chile", 
        "name": "Zambrano-Angulo, Michael"
      }, 
      {
        "affiliation": "Sakarya Univ, Dept Chem, Sakarya, Turkey", 
        "name": "Arslan, Baris Seckin"
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      {
        "affiliation": "Sakarya Univ Appl Sci, Fac Technol, Dept Fundamental Sci, Sakarya, Turkey", 
        "name": "Guzel, Emre"
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      {
        "name": "Nebioglu, Mehmet"
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      {
        "affiliation": "Gebze Tech Univ, Dept Chem, Kocaeli, Turkey", 
        "name": "Ahsen, Vefa"
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      {
        "name": "Sisman, Ilkay"
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      {
        "affiliation": "Univ Santiago Chile USACH, Fac Chem & Biol, Lab Theoret Chem, Santiago, Chile", 
        "name": "Cardenas-Jiron, Gloria"
      }, 
      {
        "affiliation": "Gebze Tech Univ, Dept Chem, Kocaeli, Turkey", 
        "name": "Gurek, Ayse Gul"
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    "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.", 
    "doi": "10.1039/d0dt03696j", 
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    "journal": {
      "issue": "8", 
      "pages": "2981-2996", 
      "title": "DALTON TRANSACTIONS", 
      "volume": "50"
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    "license": {
      "id": "cc-by"
    }, 
    "publication_date": "2021-01-01", 
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    "science_branches": [
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    "title": "Insight into the effects of the anchoring groups on the photovoltaic performance of unsymmetrical phthalocyanine based dye-sensitized solar cells"
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