Screening and design of high-performance indoline-based dyes for DSSCs

Li, Yuanzuo; Li, Yuanchao; Song, Peng; Ma, Fang; Liang, Jianping; Sun, Mengtao

doi:10.1039/c6ra28396a

Cited by 45 publications

(16 citation statements)

References 67 publications

(66 reference statements)

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“…Polarizability and first hyperpolarizability play an important role in nonlinear optical performances, and Table S4 lists the calculated results. Higher polarizability exhibits a high capability of interacting with surrounding species [56]. The linear polarizability (α) of S-Q and S-R are in the following order: S-Q (363.222 a.u.)…”

Section: Polarizability First Hyperpolarizability and Charge Transfementioning

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: Polarizability First Hyperpolarizability and Charge Transfementioning

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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“…Low chemical hardness and high electroaccepting power have been related to a better short-circuit current density (J SC ); at the same time, this is an excellent property of photoelectric conversion efficiency [55,57]. As the electrophilicity index has the same tendency as the electroaccepting power, it can be related to J SC [16]. In selecting a sensitizer with the best properties, importance is given to the chemical hardness parameter without neglecting the other three parameters.…”

Section: Chemical Reactivity Parametersmentioning

confidence: 99%

“…Charge transfer through the π-bridge plays an essential role in DSSC efficiency [11]. Metal-free organic sensitizers have used a variety of organic electron donor compounds presenting an excellent performance, due to the ability to excite its electrons [12], such as coumarin [13], carbazole [14], indoline [15,16], phenothiazine [17], and triphenylamine [18,19]. The use of thiophene [20], benzene [21], dioxythiophene [22], and benzothiadiazole [23] on the π-bridge have been studied extensively.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of the Effect of π-Bridge on Optical and Electronic Properties of Carbazole-Based Sensitizers for DSSCs

et al. 2020

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Eight novel metal-free organic sensitizers were proposed for dye-sensitized solar cells (DSSCs), theoretically calculated and studied via density functional theory with D-π-A structure. These proposals were formed to study the effect of novel π-bridges, using carbazole as the donor group and cyanoacrylic acid as the anchorage group. Through the M06/6-31G(d) level of theory, ground state geometry optimization, vibrational frequencies, the highest occupied molecular orbital, the lowest unoccupied molecular orbital, and their energy levels were calculated. Further, chemical reactivity parameters were obtained and analyzed, such as chemical hardness (η), electrophilicity index (ω), electroaccepting power (ω+) and electrodonating power (ω-). Free energy of electron injection (ΔGinj) and light-harvesting efficiency (LHE) also were calculated and discussed. On the other hand, absorption wavelengths, oscillator strengths, and electron transitions were calculated through time-dependent density functional theory with the M06-2X/6-31G(d) level of theory. In conclusion, the inclusion of thiophene groups and the Si heteroatom in the π-bridge improved charge transfer, chemical stability, and other optoelectronic properties of carbazole-based dyes.

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“…The concentration of dye in the solution is proportional to the integral area of the adsorption peak measured by the UV-visible spectrometer (the adsorption signal was located at $510 nm). 43,44…”

Section: Preparationmentioning

confidence: 99%

Graphene based photoanode for DSSCs with high performances

Peng

Wang

et al. 2018

RSC Adv.

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Screening and design of high-performance indoline-based dyes for DSSCs

Abstract: The photophysical properties of three D–A–π–A dyes (WS-2, WS-92 and WS-95) were calculated based on DFT and TDDFT.

Cited by 45 publications

References 67 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

Theoretical Study of the Effect of π-Bridge on Optical and Electronic Properties of Carbazole-Based Sensitizers for DSSCs

Graphene based photoanode for DSSCs with high performances

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