Molecular Docking toward Panchromatic Dye Sensitizers for Solar Cells Based upon Tetraazulenylporphyrin and Tetraanthracenylporphyrin

Abstract

Novel dye sensitizers are highly expected in the development of dye-sensitized solar cells (DSSCs) because dye sensitizers can significantly affect the power conversion efficiency (PCE). Here, the molecular docking strategy is applied to design panchromatic dye sensitizers for DSSCs to improve light-harvesting efficiency covering the full solar spectrum. Considering the broad absorption bands of tetraanthracenylporphyrins (TAnPs) and tetraazuleneporphyrins (TAzPs), based upon porphyrin dye sensitizer YD2-o-C8, the panchromatic dye sensitizers coded as H(TAnP)-α, H(TAzP)-γ, H(TAzP)-ε, and H(TAzP)-δ are designed by the substitution of the porphyrin-ring in YD2-o-C8 with TAnPs and TAzPs moieties at different positions. The geometries, electronic structures, and excitation properties of the designed dye sensitizers are investigated using density functional theory (DFT) and time-dependent DFT methods. The analysis of geometries, conjugation lengths, electronic structures, absorption spectra, transition configurations, exciton binding energies, and free energy variations for electron injection and dye regeneration supports that the designed molecules are effective to be applied as potential candidates of dye sensitizers for DSSCs. Among the designed dye sensitizers, H(TAzP)-γ and H(TAnP)-α must have the better performance in DSSCs.

Rational Design of Bay-Annulated Indigo (BAI)-Based Oligomers for Bulk Heterojunction Organic Solar Cells: A Density Functional Theory (DFT) Study

“…J sc can be defined as 34,35 ∫ η λ λ λ = J q S ( ) ( )d sc EQE (10) where η EQE is the product of exciton diffusion efficiency (η ED ), light harvesting efficiency (η λ ), charge collection efficiency (η CC ), and charge transfer efficiency (η CT ). 34 It is clear from the above equation that the absorption capacity of materials is the vital factor for increased efficiency of the solar cells. The light harvesting efficiency (η λ ) of a molecule correlates with the oscillator strength ( f OSC ) of a particular wavelength as follows 25,34…”

“…J sc is a function of external quantum efficiency (η EQE ) of the device and the photon number S (λ) over the whole frequency region. J sc can be defined as , where η EQE is the product of exciton diffusion efficiency (η ED ), light harvesting efficiency (η λ ), charge collection efficiency (η CC ), and charge transfer efficiency (η CT ) . It is clear from the above equation that the absorption capacity of materials is the vital factor for increased efficiency of the solar cells.…”

Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells

“…The electron-rich polycyclic aromatic hydrocarbon groups of C276, C277, and C278 are N-annulated 4-(thiophen-2-yl)-6 H- phenanthro­[1,10,9,8- c d e f g ]­carbazole (NPT), N-annulated 6 H -thieno­[3′,2′:5,4]-benzo­[ cd ]­perylene (NTBP), and N-annulated 13 H -thieno­[2′,3′:3,4]­cyclopenta­[ b ]­perylene (NTCP), respectively, which act as the electron donors. The NPT, NTBP, and NTCP segments are end-capped with an alkoxyphenyl group, and the aliphatic chains introduced at the side of the polycyclic aromatic hydrocarbon groups attenuate the strong intermolecular π–π stacking that is responsible for dye aggregation. , The optimized molecular structures of C276, C277, and C278 are presented in Figure , and their selected geometrical parameters are listed in Table S1. The torsion angle between NPT and thiophene in C276 is 47.2°.…”

“…The NPT, NTBP, and NTCP segments are endcapped with an alkoxyphenyl group, and the aliphatic chains introduced at the side of the polycyclic aromatic hydrocarbon groups attenuate the strong intermolecular π−π stacking 10 that is responsible for dye aggregation. 38,39 The optimized molecular structures of C276, C277, and C278 are presented in Figure 2, and their selected geometrical parameters are listed in Table S1. The torsion angle between NPT and thiophene in C276 is 47.2°.…”

Theoretical investigation of fused N-methyl-dithieno-pyrrole derivatives in the context of acceptor–donor–acceptor approach

“…J sc is a function of the external quantum efficiency ( η EQE ) of the device and photon number S ( λ ) over the whole frequency region. It can be expressed as: 67,68 J sc = q ∫ η EQE ( λ ) S ( λ ) d ( λ ), where η EQE is the product of exciton diffusion efficiency ( η ED ), light harvesting efficiency ( η λ ), charge collection efficiency ( η CC ) and charge transfer efficiency ( η CT ). 67 The light harvesting efficiency η λ can be correlated to the oscillator strength ( f osc ) of a particular wavelength using eqn (12) : 67,69 …”