Molecular engineering of thienothiophene or dithienopyrrole-based pi-spacers for dye-sensitized solar cells (DSSCs) with D-pi-A architecture: A DFT/TD-DFT study

Sarikavak K., KURTAY G., SEVİN DÜZ F., GÜLLÜ M.

COMPUTATIONAL AND THEORETICAL CHEMISTRY, cilt.1201, 2021 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 1201
  • Basım Tarihi: 2021
  • Doi Numarası: 10.1016/j.comptc.2021.113275
  • Dergi Adı: COMPUTATIONAL AND THEORETICAL CHEMISTRY
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus, Chemical Abstracts Core, Chimica, INSPEC
  • Anahtar Kelimeler: Thienothiophene, Dithienopyrrole, D-pi-A, DSSC, DFT, TD-DFT, COMPUTATIONAL CHEMISTRY, HIGHLY EFFICIENT, ORGANIC-DYES, PERFORMANCE, CONSTRUCTION, FABRICATION, BRIDGES, POWER
  • Ankara Üniversitesi Adresli: Evet

Özet

The impact of divergent pi-spacers including thienothiophene-2,5-dione (Omega(1)), thieno[3,4-b]thiophene (Omega(2)), thieno[2,3-b]thiophene (Omega(3)), or dithieno[3,2-b:2',3'-d]pyrrole (Omega(4)) scaffolds linked with 2-phenylthiophene (Psi(1-2); differ from their binding order), 2,2'-bithiophene (Psi(3)) or thiophene (Psi(4)) subunits on the structural and photophysical properties of carbazole-based donor-pi-acceptor type dyes were investigated by performing density functional theory (DFT) and time-dependent DFT (TD-DFT) methods, respectively. According to the ground-state optimization and frequency calculations; E-HOMO, E-LUMO, bandgap (E-gap) energies, ionization potential (I), electron affinity (A), hardness (eta), hyper-hardness (Gamma), chemical potential (mu), dipole moment (mu), and electrophilicity index (omega) was determined. TD-CAM-B3LYP calculations were then used to enlighten light-harvesting efficiency (LHE), maximum absorbance wavelength (lambda max), oscillator strength (f), excited-state lifetime (tau), the oxidation potential of the excited dye (epsilon(dye)*), the driving force (Delta G(inject)) of the electron injection, reorganization energy (Delta G(regen)), and open-circuit photovoltage (V-OC) parameters.