Modulation on charge recombination and light harvesting toward high-performance benzothiadiazole-based sensitizers in dye-sensitized solar cells: A theoretical investigation

Zhang, Jian-Zhao; Zhang, Ji; Li, Haibin; Wu, Yong; Xu, Hong‐Liang; Zhang, Min; Geng, Yun; Su, Zhong‐Min

doi:10.1016/j.jpowsour.2014.05.085

Cited by 72 publications

(31 citation statements)

References 84 publications

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“…Research shows that the short circuit current density of the DSSCs is related to the driving force of the dye excited state electron injection and regeneration of dye [25,56].The dyes not only have a well optical response with the UV visible spectrum, but also the absorbed photon energy can efficiently transfer to the conduction band of semiconductor. Thermodynamically, driving force of the electron injection process can be described as:…”

Section: Driving Force Of Electron Injection and Dye Regenerationmentioning

confidence: 99%

“…In recent years, quantum chemistry method has become a reliable way to reveal the relationship between the structure and property of dyes, and it can provide a reliable theoretical basis for the rapid screening of high efficiency dye molecules [20][21][22][23][24][25][26][27][28][29][30][31][32]. Zhang et al [24] designed six dyes based on the POM conjugated zinc(II)-centered-porphyrin and investigated the absorption spectra, electronic transition properties, and photovoltaic performance of the six dyes for p-type dye-sensitized solar cells (DSSCs) by using time-dependent density functional theory methods.…”

Section: Introductionmentioning

confidence: 99%

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Optical and electrical properties of purpurin and alizarin complexone as sensitizers for dye-sensitized solar cells

Sun

et al. 2016

J Mater Sci: Mater Electron

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The optical and electrical properties of two dyes purpurin (1,2,4-trihydroxy-9, 10-anthracenedione) and alizarin complexone (alizarin-3-methylimino-N,N-diacetic acid) as sensitizers for dye-sensitized solar cells were investigated by using UV-Vis spectrum, FT-IR spectrum, cyclic voltammetry and I-V (current-voltage) characteristics. In addition, electrochemical impedance spectroscopy was adopted to research the electrons transfer process between each interface of the dye-sensitized solar cell. For comparison with the experiments, the frontier molecular orbitals, vibration analysis, the total static first hyperpolarizability and driving force of electron injection were calculated by using density functional theory (DFT) with B3LYP, at 6-31G(d) basis set. Moreover, the transition properties were investigated by using time-dependent density functional theory (TD-DFT) with PBEPBE functional at 6-311?G(d,p) basis set in theory. The solvent effect and basis set effect were taken into consideration to investigate the excited state properties of the dyes. The results showed that alizarin complexone had a higher energy conversion efficiency of 0.27 % than that of purpurin (0.13 %), with higher open circuit voltage (V oc ) of 0.45 V, higher short circuit current density (I sc ) of 0.89 mA cm -2 and higher fill factor (ff) of 0.67, indicating that the photovoltaic characteristics of alizarin excelled that of purpurin.

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Section: Driving Force Of Electron Injection and Dye Regenerationmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Optical and electrical properties of purpurin and alizarin complexone as sensitizers for dye-sensitized solar cells

Sun

et al. 2016

J Mater Sci: Mater Electron

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“…The short-circuit current density ( sc ) which is closely connected to the energy conversion efficiency ( ) of the solar cell [30] can be determined by the following equation [31]:…”

Section: Computational Detailsmentioning

confidence: 99%

Theoretical Studies of Electronic Structure and Photophysical Properties of a Series of Indoline Dyes with Triphenylamine Ligand

Ren

Zhang

2015

Journal of Nanomaterials

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To design efficient organic sensitizer, a series of D-π-A indoline dyes with different donor parts have been investigated by density functional theory (DFT) and time-dependent DFT (TD-DFT) approach. The molecular geometries, frontier molecular orbitals, and absorption spectra of these dyes have been systematically investigated to provide comprehensive understanding of the structure-property relationships. Compared with D149, our designed dyes have proper HOMO and LUMO energy level, narrowed HOMO-LUMO energy gap, and broadened absorption band by introducing the N(CH3)2and N(phenyl)2groups at the donor part. Furthermore, the dimeric dyes and dye-(TiO2)6systems have been optimized by DFT method to simulate the intermolecular interactions, as well as interaction between the dyes dimmers and semiconductor interface, respectively. Through the analyses of absorption energies (Eads), energy levels of the HOMO and LUMO, light harvesting efficiency (LHE), and the driving force of electrons injections (ΔGinject), it is found that the designed dyes should have improved optical properties by importing the N(CH3)2group. This work is hoped to provide a theoretical guiding role in design of new dyes for dye-sensitized solar cells.

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“…In recenty ears, density functional theory (DFT) has been widely used in the prediction of the optoelectronic properties of molecules. [25][26][27][28][29][30] Sanchez-de-Armas et al [26] investigated the electronic structures and optical properties of five coumarin-based dyes:C 343, NKX-2311, NKX-2586, NKX-2753 and NKX-2593 by using TDDFT methods. This investigation revealed that the positiona nd width of the first band in the electronic absorption spectra, the absorption threshold and LUMO energy with respectt ot he conduction band edge are keyp arameters to establish some criteria that allow evaluation of the efficiencyo fc oumarin derivatives as sensitizers in DSSCs.…”

Section: Introductionmentioning

confidence: 99%

Tuning the Electron‐Transport and Electron‐Accepting Abilities of Dyes through Introduction of Different π‐Conjugated Bridges and Acceptors for Dye‐Sensitized Solar Cells

Sun

Song

et al. 2017

ChemPhysChem

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A series of dyes, containing thiophene and thieno[3,2-b]thiophene as π-conjugated bridging units and six kinds of groups as electron acceptors, were designed for dye-sensitized solar cells (DSSCs). The ground- and excited-state properties of the designed dyes were investigated by using density functional theory (DFT) and time-dependent DFT, respectively. Moreover, the parameters affecting the short-circuit current density and open-circuit voltage were calculated to predict the photoelectrical performance of each dye. In addition, the charge difference density was presented through a three-dimensional (3D) real-space analysis method to investigate the electron-injection mechanism in the complexes. Our results show that the longer conjugated bridge would inhibit the intramolecular charge transfer, thereby affecting the photoelectrical properties of DSSCs. Similarly, owing to the lowest chemical hardness, largest electron-accepting ability, dipole moment (μnormal ) and the change in the energy of the TiO conduction band (ΔECB ), the dye with a (E)-3-(4-(benzo[c][1,2,5]thiadiazol-4-yl)phenyl)-2-cyanoacrylic acid (TCA) acceptor group would exhibit the most significant photoelectrical properties among the designed dyes.

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Modulation on charge recombination and light harvesting toward high-performance benzothiadiazole-based sensitizers in dye-sensitized solar cells: A theoretical investigation

Cited by 72 publications

References 84 publications

Optical and electrical properties of purpurin and alizarin complexone as sensitizers for dye-sensitized solar cells

Optical and electrical properties of purpurin and alizarin complexone as sensitizers for dye-sensitized solar cells

Theoretical Studies of Electronic Structure and Photophysical Properties of a Series of Indoline Dyes with Triphenylamine Ligand

Tuning the Electron‐Transport and Electron‐Accepting Abilities of Dyes through Introduction of Different π‐Conjugated Bridges and Acceptors for Dye‐Sensitized Solar Cells

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