The electronic structure engineering of organic dye sensitizers for solar cells: The case of JK derivatives

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

“…Due to the electron donor role of the NPT, NTBP, and NTCP segments, the fusion of thiophene and N-annulated perylene form six and five carbon atom rings in C277 and C278, respectively, and enhance the electron delocalization of the electron donor moieties, resulting in a remarkable elevation of the HOMO. This indicates that modification of the electron donor is effective for tuning the HOMO of the dye sensitizers . This tendency is similar to the results of other organic dye sensitizers. ,, Furthermore, in terms of the Koopmans theorem the ionization potentials of C277 and C278 should be less than that of C276, corresponding to the improved electron donating abilities of C277 and C278.…”

“…This indicates that modification of the electron donor is effective for tuning the HOMO of the dye sensitizers. 40 This tendency is similar to the results of other organic dye sensitizers. 2,37,40 Furthermore, in terms of the Koopmans theorem the ionization potentials of C277 and C278 should be less than that of C276, corresponding to the improved electron donating abilities of C277 and C278.…”

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

“…The analysis of electronic structures for organic and Ru complex dye sensitizers suggest that the dense distribution of MO eigenvalues near frontier MOs is favorable for J SC improvement. ,,,, Figure c indicates that distribution of MO eigenvalues. In terms of the MOs from HOMO–1 to LUMO+1, the dense order of MO eigenvalues is H 2 (TAnP)-α > H 2 (TAzP)-ε > H 2 (TAzP)-γ > H 2 (TAzP)-δ > YD2-o-C8, meaning that the designed dye sensitizers may have larger J SC values because the denser distribution of MO eigenvalues generates more absorption bands in NIR and UV–vis region.…”

“…The comparison of electronic structures presented in Figure 2c The analysis of electronic structures for organic and Ru complex dye sensitizers suggest that the dense distribution of MO eigenvalues near frontier MOs is favorable for J SC improvement. 41,53,56,59,60 In this formula, μ normal denotes the dipole moment of individual dye molecules perpendicular to the surface of the semiconductor substrate, γ is the dye's surface concentration, and ε 0 and ε represent the vacuum permittivity and the relative dielectric permittivity, respectively. Considering the similarity of designed dye sensitizers, the γ values in eq 3 for the designed dyes should be similar, the main difference of ΔCB and the V OC resulting from μ normal .…”

“…The E OX dye* can be calculated as following in which the λ max is the absorption maximum in electronvolts. The details of absorption spectra simulation and free energy variation were described in our previous work . In this work, the conduction band of TiO 2 4.0 eV, and the redox potential of iodide/triiodide redox couple 4.85 eV (0.35 V vs NHE) are adopted for the calculation of free energy variation.…”