The bis-dimethylfluoreneaniline organic dye sensitizers for solar cells: A theoretical study and design

Zhang, Cai‐Rong; Zhang, Yang; Li, Xingyu; Wang, Wei; Gong, Ji‐Jun; Liu, Zi‐Jiang; Chen, Hongshan

doi:10.1016/j.jmgm.2018.12.014

Cited by 6 publications

(3 citation statements)

References 67 publications

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“…The values of HOMO−1 and LUMO + 1 are also listed in order to understand the MO energy distributions, which closely relate to the density of states and transition configurations of electronic excitation. 55 The experimental and computational HOMO, LUMO and H–L gap values are presented in Fig. S2 in ESI †.…”

Section: Resultsmentioning

confidence: 99%

Molecular tuning of non-fullerene electron acceptors in organic photovoltaics: a theoretical study

Zhang

et al. 2022

New J. Chem.

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Section: Resultsmentioning

confidence: 99%

Molecular tuning of non-fullerene electron acceptors in organic photovoltaics: a theoretical study

Zhang

et al. 2022

New J. Chem.

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“…Table lists the oxidized potentials ( E OX dye ), the excited state oxidized potentials ( E OX dye* ), the free energy variations for the electron injection (Δ G inject ), and the dye regeneration (Δ G regen ) values for dyes C276, C277, and C278. The computational details of these quantities were described in our previous work . Due to the influence on the electronic structures and excitation energies of fusing thienyl with N-annulated perylene, the E OX dye and E OX dye* differences of C277 and C278 from C276 are about 0.2 and 0.1 eV, respectively.…”

Section: Resultsmentioning

confidence: 99%

“…The computational details of these quantities were described in our previous work. 47 Due to the influence on the electronic structures and excitation energies of fusing thienyl with N-annulated perylene, the E OX dye and E OX dye * differences of C277 and C278 from C276 are about 0.2 and 0.1 eV, respectively. The negative ΔG inject and positive ΔG regen values indicate that the photon-induced electron injections from the excited dyes to the TiO 2 conduction band edge and the dye sensitizer generation are energetically permitted processes.…”

Section: Methodsmentioning

confidence: 99%

Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells

Zhang

et al. 2020

J. Phys. Chem. A

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Due to the role of dyes in dye-sensitized solar cells (DSSCs), designing novel dye sensitizers is an effective strategy to improve the power conversion efficiency. To this end, the fundamental issue is understanding the sensitizer's trilateral relationship among its molecular structure, optoelectronic properties, and photovoltaic performance. Considering the good performance of N-annulated perlyene dye sensitizers, the geometries, electronic structures, and excitations of the selected representative organic dye sensitizers C276, C277, and C278 as well as dyes adsorbed on TiO 2 clusters were calculated in order to investigate the relationship between molecular structures and properties. It was found that fusing thienyl to N-annulated perlyene can elevate the highest occupied molecular orbital (HOMO) energy, reduce the orbital energy gap, increase the density of states, expand the HOMO to the benzothiadiazole moiety, enhance the charge transfer excitation, elongate the fluorescence lifetime, amplify the light harvesting efficiency, and induce a red-shift of the absorption spectra. The transition configurations and molecular orbitals of the dye-adsorbed systems support that the electron injection in DSSCs based on these dyes is a fast mode. Based on extensive analysis of the electronic structures and excitation properties of these dye sensitizers and the dye-adsorbed systems, we present new quantities as open-circuit voltage and short-circuit current density descriptors that celebrate the quantitative bridge between the photovoltaic parameters and the electronic structurerelated properties in order to expose the relationship between properties and performance. The results of this work are critical for the design of novel dye sensitizers for solar cells.

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Photovoltaic properties of the flavonoid‐based photosensitizers: Molecular‐scale perspective on the natural dye solar cells

Sabagh

Izadyar

Arkan

2020

Int J of Quantum Chemistry

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The molecular modification and the effects of the gas and water media on the ability of some flavonoids as the photosensitizers in the natural dye‐sensitized solar cells were theoretically investigated. According to the results, water increases the electrophilicity of the dyes and weakens the dye/TiO2 coupling, prohibiting the electron injection toward TiO2. A longer path for charge transfer and a less electron‐hole overlap for dihydroxychromens elevate the electron transfer more efficient than trihydroxychromen‐based flavonoids. However, the presence of water molecules within an increment in the OH groups in the flavonoid structures improves their spectroscopic properties, which is related to decrement in the gap of the frontier molecular orbitals and increment in the oscillator strength. Also, such favorable structural effects and influence of the water medium on the polarizability and excited‐state lifetime have emerged. According to the energy conversion efficiency, water is a favorable solvent for dihydroxychromen‐based flavonoids. Finally, different analyses on the structural geometries, excited‐state, lifetime within the kinetics, and dynamics of the photovoltaic processes were performed and discussed.

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The bis-dimethylfluoreneaniline organic dye sensitizers for solar cells: A theoretical study and design

Cited by 6 publications

References 67 publications

Molecular tuning of non-fullerene electron acceptors in organic photovoltaics: a theoretical study

Molecular tuning of non-fullerene electron acceptors in organic photovoltaics: a theoretical study

Fusing Thienyl with N-Annulated Perylene Dyes and Photovoltaic Parameters for Dye-Sensitized Solar Cells

Photovoltaic properties of the flavonoid‐based photosensitizers: Molecular‐scale perspective on the natural dye solar cells

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