Screening novel candidates and exploring design strategies for organic dye sensitizers with rigid π-linker: A theoretical study

Zhu, Kaili; Liu, Le-yan; Geng, Zhi‐Yuan; Yan, Pen-Ji; Lu, Yanhong; Liu, Rui‐Rui

doi:10.1016/j.matchemphys.2015.06.045

Cited by 12 publications

(3 citation statements)

References 46 publications

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“…For interpretation of the experiment, quantum chemistry calculation has become a popular and powerful tool. Especially with the progress in density functional theory (DFT), quantum chemistry calculation based on DFT has been a routine method to study the properties of sensitizers and guide molecular design. − From a theoretical point of view, some efforts were made to investigate the influence of rigid spacers in a molecule on the photoelectrical performance. Zhu et al chose indacenodithiophene and 1,4-di(thiophen-2-yl)benzene as conjugated bridges to explore the cause of merits for the rigid π-spacer, the results suggesting that the higher J sc and V oc of the former are ascribed to its lower exciton binding energy ( E b ) and larger normal dipole moment, respectively.…”

Section: Introductionmentioning

confidence: 99%

“…Especially with the progress in density functional theory (DFT), quantum chemistry calculation based on DFT has been a routine method to study the properties of sensitizers and guide molecular design. − From a theoretical point of view, some efforts were made to investigate the influence of rigid spacers in a molecule on the photoelectrical performance. Zhu et al chose indacenodithiophene and 1,4-di(thiophen-2-yl)benzene as conjugated bridges to explore the cause of merits for the rigid π-spacer, the results suggesting that the higher J sc and V oc of the former are ascribed to its lower exciton binding energy ( E b ) and larger normal dipole moment, respectively. Xu et al studied the thiophene rigidification by comparing di(3-hexylthiophene)-based and dihexylcyclopentadithiophene-based dyes, finding that rigidified dithiophene benefits the photocurrent but has an unfavorable effect on the open-circuit photovoltage.…”

Section: Introductionmentioning

confidence: 99%

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Introducing Asymmetry Induced by Benzene Substitution in a Rigid Fused π Spacer of D−π–A-Type Solar Cells: A Computational Investigation

et al. 2019

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A rigid fused π-conjugated segment has a bilaterally symmetric structure for most reported dyes synthesized with the strategy of rigidification in a solar cell. In this work, a series of dyes with an asymmetric or symmetric rigid π spacer were theoretically investigated through density functional theory and time-dependent density functional theory, to study how asymmetry in a conjugated spacer affects the photophysical properties. The asymmetry is achieved by benzene substitution at different positions in dithienothienodipyrrole. To make a more complete comparison, two more symmetric spacers were also designed by grafting a second benzene. The influence of benzene substitution on the short-circuit current (J sc ) and open-circuit voltage (V oc ) was expounded through analyzing the geometry, electronic structure, absorption spectra, and other microscopic parameters. Results demonstrated that substituting benzene lowers the light harvest efficiency and maximum photoinduced current. However, the asymmetric configuration of the spacer produced by benzene substitution could result in a narrow energy gap, efficient charge separation, faster interfacial electron injection, energetically promoting dye regeneration, and suppressing recombination. The shift of the conduct band, a key factor affecting V oc , is increased when substitution occurs from the donor end to the other end of the π spacer. The differences between symmetric and asymmetric rigid spacers originate from not only the nature of the component moiety, but also the substitution position. Taken all together, the asymmetric configuration with a more aromatic benzene on the donor side is more desirable compared to that on the other side and the symmetric spacers. Our work is expected to reveal the structure−property relationship and provide guidelines for further dye design.

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Introducing Asymmetry Induced by Benzene Substitution in a Rigid Fused π Spacer of D−π–A-Type Solar Cells: A Computational Investigation

et al. 2019

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“…The calculation of V OC is more complex than that of J SC , and can be determined by either of the two different equations. One is where E CBM is the CB minimum for TiO 2 , q is the elementary charge of electrons, E redox is the reduction–oxidation potential of the electrolyte (−5.04 eV for the standard iodide/triiodide redox potential), k B is the Boltzmann constant, T is the absolute temperature, n c is the number of injected electrons in TiO 2 , which can be obtained by integration over all space ρ + ( r ) or ρ – ( r ), , and N CB is the effective density of CB states. The corresponding values are tabulated in Table .…”

Section: Resultsmentioning

confidence: 99%

Computational Protocol for Precise Prediction of Dye-Sensitized Solar Cell Performance

et al. 2020

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Numerous organic dyes have been developed for dye-sensitized solar cells (DSSCs). However, theoretical screening has not played a due role in designing new dyes. It is mainly attributed that there is rarely quantitative calculation and the inaccurate estimated values for short-circuit current density (J SC) and open-circuit photovoltage (V OC), especially for V OC. In this work, V OC is theoretically predicted by two different models for three D−π–A organic dyes (1, 2, and 3) with the same π bridge and acceptor as well as different donors. Although there is a slight deviation in their structures, their properties are successfully differentiated by accurate quantitative calculations. Dimethoxybenzene-substituted indoline is more suitable as donor than methoxy-substituted triphenylamine and methyl-substituted indoline when it combines with 8H-thieno [2′,3′:4,5]thieno[3,2-b]thieno[2,3-d]pyrrole (TTP) as π bridge and cyanoacrylic acid as acceptor. The properties of the donor are not only related to the core group but are also determined by the substituted group. A less than 10% deviation between theoretical and experimental results is an assurance to perform a reasonable prediction for photocurrent–photovoltage.

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Recent progress toward high-performance dye-sensitized solar cells: a review

Arkan,

Pakravesh,

Barati Darband

et al. 2024

J IRAN CHEM SOC

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Screening novel candidates and exploring design strategies for organic dye sensitizers with rigid π-linker: A theoretical study

Cited by 12 publications

References 46 publications

Introducing Asymmetry Induced by Benzene Substitution in a Rigid Fused π Spacer of D−π–A-Type Solar Cells: A Computational Investigation

Introducing Asymmetry Induced by Benzene Substitution in a Rigid Fused π Spacer of D−π–A-Type Solar Cells: A Computational Investigation

Computational Protocol for Precise Prediction of Dye-Sensitized Solar Cell Performance

Recent progress toward high-performance dye-sensitized solar cells: a review

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