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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{
  "DOI": "10.1039/d0dt03696j", 
  "abstract": "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.", 
  "author": [
    {
      "family": "Tunc", 
      "given": " Gulenay"
    }, 
    {
      "family": "Zambrano-Angulo", 
      "given": " Michael"
    }, 
    {
      "family": "Arslan", 
      "given": " Baris Seckin"
    }, 
    {
      "family": "Guzel", 
      "given": " Emre"
    }, 
    {
      "family": "Nebioglu", 
      "given": " Mehmet"
    }, 
    {
      "family": "Ahsen", 
      "given": " Vefa"
    }, 
    {
      "family": "Sisman", 
      "given": " Ilkay"
    }, 
    {
      "family": "Cardenas-Jiron", 
      "given": " Gloria"
    }, 
    {
      "family": "Gurek", 
      "given": " Ayse Gul"
    }
  ], 
  "container_title": "DALTON TRANSACTIONS", 
  "id": "232114", 
  "issue": "8", 
  "issued": {
    "date-parts": [
      [
        2021, 
        1, 
        1
      ]
    ]
  }, 
  "page": "2981-2996", 
  "title": "Insight into the effects of the anchoring groups on the photovoltaic performance of unsymmetrical phthalocyanine based dye-sensitized solar cells", 
  "type": "article-journal", 
  "volume": "50"
}