Abstract:Three benzimidazole-based organic dyes, possessing the same triphenylamine donors and cyanoacrylic acid acceptors with the bithiophene π-bridges combined in different nuclear positions of benzimidazole, were investigated in the utility of dye-sensitizer solar cells. The structure, molecular orbital and energy, absorption spectra and some important parameters (such as light harvesting efficiency (LHE), electron injection driving force, the electron injection time, chemical reactivity parameters, vertical dipole… Show more
Seven ‘lead’ dye-sensitizers from Tetrahydroquinoline (THQ) family were proposed and designed based on the structural attributes via quantitative-structure property relationship (QSPR) modeling. They were screened rationally through different computational approaches to explore their potential applications as photosensitizers for dye-sensitized solar cells (DSSCs). Compelling photophysical properties such as electron injection driving force, electron injection time, and dye regeneration were studied for the isolated dyes under the DFT and TD-DFT frameworks. Index of spatial extent (S, D, and ∆q), the strength of charge transfer and separation along with the charge transfer process is explored. First principle approach including van der Waals density functional calculation of dye@TiO2 interface indicates that all of the designed dyes have optimal interfacial behavior. Bader charge analysis, partial density of state (PDOS), charge density and electrostatic potential difference calculation confirms that THQ7 and THQ9 are the most efficient dye-sensitizers. The other five designed dyes also possess the required properties to emerge as effective dye-sensitizers potentially better than those already utilized.
Seven ‘lead’ dye-sensitizers from Tetrahydroquinoline (THQ) family were proposed and designed based on the structural attributes via quantitative-structure property relationship (QSPR) modeling. They were screened rationally through different computational approaches to explore their potential applications as photosensitizers for dye-sensitized solar cells (DSSCs). Compelling photophysical properties such as electron injection driving force, electron injection time, and dye regeneration were studied for the isolated dyes under the DFT and TD-DFT frameworks. Index of spatial extent (S, D, and ∆q), the strength of charge transfer and separation along with the charge transfer process is explored. First principle approach including van der Waals density functional calculation of dye@TiO2 interface indicates that all of the designed dyes have optimal interfacial behavior. Bader charge analysis, partial density of state (PDOS), charge density and electrostatic potential difference calculation confirms that THQ7 and THQ9 are the most efficient dye-sensitizers. The other five designed dyes also possess the required properties to emerge as effective dye-sensitizers potentially better than those already utilized.
“…Two natural dyes designated as Q and R, both inside of a vacuum (V-Q/V-R) and in an ethanol solvent (S-Q/S-R), were theoretically simulated with the model of the conductor-like polarizable continuum (CPCM) [34]. Based on the optimized ground state structures, the Gauss Sum program [35] has been applied to the partial density of states (PDOS) analysis [36]. Gaussian NBO version 3.1 [37] is a program that comes with Gaussian 09 software [38], which has been applied to NBO analysis [37].…”
The photovoltaic properties of two dyes (quercitin (Q) and rutin (R)) were experimentally investigated. The results showed that Q had excellent photoelectric properties with J s c of 5.480 mA·cm−2, V o c of 0.582 V, η of 2.151% larger than R with J s c of 1.826 mA·cm−2, V o c of 0.547 V, and η of 0.713%. For a better understanding of the photoelectric properties of two molecules and illustrating why the performances of Q is better than R from the micro-level, the UV-VIs spectrum, Fourier transforms infrared (FT-IR) spectrum, and cyclic voltage current characteristics were experimentally investigated. What is more, density functional theory (DFT) and time dependent density functional theory (TD-DFT) have been implemented in theoretical calculation. Based on the calculated results, frontier molecular orbitals (FMOs), charge differential density (CDD), infrared vibration, first hyperpolarizability, projected density orbital analysis (PDOS), electrostatic potential (ESP), and natural bond orbital (NBO) were analyzed. Hole/electron reorganization energies ( λ h / λ e ), light harvesting efficiency (LHE), fluorescent lifetime (τ), absorption peak, and the vertical dipole moment ( μ n o r m a l ) were calculated, and the shift of conduction band edge of a semiconductor (ΔECB) has been analyzed, which has a close relationship with J s c and V o c . The results demonstrated that, due to the higher LHE, τ, μ n o r m a l , and red-shifted absorption peak, Q has better photoelectric properties than R as a promising sensitizer.
“…[47] An ideal dye needs to have a driving force for electron injection and dye regeneration if these two processes are going to be thermodynamically feasible. [48,50] They have driving forces ranging between À 0.46 to À 0.50 V, KP-TriPTZ-Zn showed the highest driving force while RA-199-Zn have the lowest driving force as shown in Table S1 in the SI. [48,50] They have driving forces ranging between À 0.46 to À 0.50 V, KP-TriPTZ-Zn showed the highest driving force while RA-199-Zn have the lowest driving force as shown in Table S1 in the SI.…”
Three new 'push-pull' A 3 B Zn(II)porphyrin dyes having mesopyrenyl, carbazolyl and phenothiazine as electron donors (A) and phenylcarboxylic acid as acceptor/anchor (B) were synthesized and utilized for DSSC application. The spectral and electrochemical redox properties of these new dyes were studied and compared with trans-A 2 BC Zn(II) porphyrin dyes under similar experimental conditions. Red-shifted, broadened absorption peaks, lower fluorescence quantum yields, and shortened lifetimes were observed for the A 3 B dyes as compared to zinc tetraphenylporphyrin control, ZnTPP. DFT optimized structures suggested effective charge separation related to enhanced charge injection efficiency. Driving force for electron injection (ΔG inj ) and dye regeneration (ΔG reg ) calculated from the spectral and electrochemical studies predicted facile electron injection from excited dye into semiconductor TiO 2 in the constructed solar cells. Phenothiazine appended dye (KP-TriPTZ-Zn) showed the highest η value of 7.3 % for PCE with greater J sc and V oc values due to its better light harvesting ability and reduced dye aggregation as compared to other dyes. Our studies demonstrate that the dyes having multiple electron-donating groups exhibit higher photon-to-current conversion efficiency.[a] Dr.
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