Improving the catalytic performance of Ni 3 S 4 -PtCo heteronanorods via Mott-Schottky effect toward the reduction of iodine couples in dye-sensitized solar cells

Huang, Shoushuang; Zai, Jiantao; Ma, Dui; Hu, Zhangjun; He, Qingquan; Wu, Minghong; Qian, Xuefeng

doi:10.1016/j.electacta.2017.04.116

Cited by 49 publications

(19 citation statements)

References 60 publications

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“…The DFT [31] method with functional of B3LYP [32] on 6-31G (d) [33] level has been applied to investigate the geometry structures of two molecules. 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].…”

Section: Theorymentioning

confidence: 99%

Light Harvesting and Optical-Electronic Properties of Two Quercitin and Rutin Natural Dyes

Zhao

et al. 2019

Applied Sciences

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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.

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Section: Theorymentioning

confidence: 99%

Light Harvesting and Optical-Electronic Properties of Two Quercitin and Rutin Natural Dyes

Zhao

et al. 2019

Applied Sciences

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“…The scan range was between −1000 mV and +1000 mV, and the initial scan potential was −1000 mV at a scan rate of 50 mV/s, with a three-electrode system consisting of a glassy carbon working electrode, a platinum counter electrode, and an Ag/AgCl reference electrode. [44]. Absorption spectrums (UV-Vis) are calculated using the TD-DFT method [45][46][47] with PBEPBE/6-311G(d, p), which the result shows a closed trend with the experiment for small dendrimer system in comparison with calculations of B3LYP and Cam-B3LYP (see Table S1).…”

Section: Experimental and Computational Methodsmentioning

confidence: 88%

Experimental and Theoretical Investigation of the Photoelectrical Properties of Tetrabromophenol Blue- and Bromoxylenol Blue-Based Solar Cells

Liu

Ren

Wang

et al. 2018

Journal of Nanomaterials

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Tetrabromophenol blue and Bromoxylenol blue as the sensitizers of dye-sensitized solar cells (DSSCs) are measured in experiments. In order to better understand the photoelectrical properties of the two dyes, we obtain the UV-Vis spectra, fluorescence spectra, and current-voltage characteristics. The frontier molecular orbital, energy levels, the first hyperpolarizability, the first hyperpolarizability density, and molecular electrostatic potential are calculated with density functional theory (DFT) and time-dependent DFT (TDDFT). The critical factors including the light harvesting efficiency (LHE (Tetrabromophenol blue for 0.0284 and Bromoxylenol blue for 0.0290), the driving force of electron injection (ΔG inject ), x-axis direction dipole moment (μ normal ), the conduction band of edge of the semiconductor (ΔE CB ), and the excited-state lifetime (τ)) are computed, which have a close connection to the short-circuit current density (J sc ) and open-circuit voltage (V oc ). The results show that the J sc (0.09 mA/cm 2 ) and V oc (0.39 V) of Tetrabromophenol blue have larger values, which can be explained by a larger absolute value of ΔG inject , absolute value of μ normal , τ, and ΔE CB . Therefore, Tetrabromophenol blue displays well photoelectric conversion efficiency compared with Bromoxylenol blue.

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“…Density functional theory (DFT) [ 29 ] with B3LYP [ 30 ] functional at the 6–31G(d) basis set was used to optimize the ground-state geometries of Compounds 1–3 (see Figure S1 in Supplementary Materials ) and ground-state structure and energy levels were obtained under the same framework. The conductor polarizable continuum model (CPCM) [ 31 ] was used to demonstrate the solvent effect of dichloromethane. Time-dependent DFT (TD-DFT) [ 32 ] with the CAM-B3LYP [ 33 ] and the 6–31G(d) basis set were used to acquire the corresponding absorption and fluorescence spectrum.…”

Section: Methodsmentioning

confidence: 99%

Novel Triarylamine-Based Hole Transport Materials: Synthesis, Characterization and Computational Investigation

Nhari

El‐Shishtawy

et al. 2021

Materials

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Three novel triarylamine-based electron-rich chromophores were synthesized and fully characterized. Compound 1 and Compound 2 were designed with electron-rich triphenylamine skeleton bearing two and four decyloxy groups namely, 3,4-bis(decyloxy)-N,N-diphenylaniline and N-(3,4-bis(decyloxy)phenyl)-3,4-bis(decyloxy)-N-phenylaniline, respectively. The well-known electron-rich phenothiazine was introduced to diphenylamine moiety through a thiazole ring to form N,N-bis(3,4-bis(decyloxy)phenyl)-5-(10H-phenothiazin-2-yl)thiazol−2-amine (Compound 3). These three novel compounds were fully characterized and their UV–vis absorption indicated their transparency as a favorable property for hole transport materials (HTMs) suitable for perovskite solar cells. Cyclic voltammetry measurements revealed that the HOMO energy levels were in the range 5.00–5.16 eV for all compounds, indicating their suitability with the HOMO energy level of the perovskite photosensitizer. Density functional theory (DFT) and time-dependent DFT (TD-DFT) have been used to investigate the possibility of the synthesized compounds to be utilized as HTMs for perovskite solar cells (PSCs). The computational investigation revealed that the hole mobility of Compound 1 was 1.08 × 10–2 cm2 V−1 s−1, and the substitution with two additional dialkoxy groups on the second phenyl ring as represented by Compound 2 significantly boosted the hole mobility to reach the value 4.21 × 10–2 cm2V−1 s−1. On the other hand, Compound 3, in which the third phenyl group was replaced by a thiazole-based phenothiazine, the value of hole mobility decreased to reach 5.93 × 10–5 cm2 V−1 s−1. The overall results indicate that these three novel compounds could be promising HTMs for perovskite solar cells.

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Improving the catalytic performance of Ni 3 S 4 -PtCo heteronanorods via Mott-Schottky effect toward the reduction of iodine couples in dye-sensitized solar cells

Cited by 49 publications

References 60 publications

Light Harvesting and Optical-Electronic Properties of Two Quercitin and Rutin Natural Dyes

Light Harvesting and Optical-Electronic Properties of Two Quercitin and Rutin Natural Dyes

Experimental and Theoretical Investigation of the Photoelectrical Properties of Tetrabromophenol Blue- and Bromoxylenol Blue-Based Solar Cells

Novel Triarylamine-Based Hole Transport Materials: Synthesis, Characterization and Computational Investigation

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