Structures and spectroscopic properties of ruthenium phenanthroline solar-cell sensitizers: A computational study

Gao, Xiaoqin; Pan, Qing‐Jiang; Li, Li; Guo, Yuan‐Ru; Zhang, Hongxing; Fu, Honggang

doi:10.1016/j.cplett.2011.03.016

Cited by 17 publications

(1 citation statement)

References 32 publications

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“…After describing the ground state properties of the dyes, the study of the excited state properties of the quinoxaline-based dyes in different solvent media was continued. A nonequilibrium version of the conductor-like polarizable continuum (CPCM) model − has been used for evaluating the solvent effects. Also, exciton behavior, intra-/intermolcular charge transfer, spectroscopic properties, and quantum chemistry properties of the dyes in different media were analyzed.…”

Section: Introductionmentioning

confidence: 99%

Solvent Effects on Intra-/Intermolecular Charge Transfer in Indoloquinoxaline-Based Dyes

2019

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In this work, kinetics and dynamics of the functionality of indoloquinoxaline-based dye-sensitized solar cells (DSSCs), QX22− QX25, were investigated in gas and solvent media. Quantum chemistry properties of the dyes at the excited states show that each moiety of the (D) 2 −A−π−A system has a specific effect on the photovoltaic properties. Solvent effect analysis shows that among ethanol, toluene, tetrahydrofuran, and methylene dichloride, toluene is the preferred medium for intra-/intermolecular charge transfer, dynamically and kinetically. Moreover, the behavior of the light harvesting efficiency (LHE) and incident photon-to-current efficiency (IPCE) are not similar, due to a strong effect of the Gibbs energy of electron injection on the energy conversion efficiency. Finally, the dye composed of −COOH as the anchoring group and thiophene as the π-spacer is the best candidate to be applied in DSSC due to its better efficiency originated from a lower electrophilicity and electronic chemical potential.

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