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首页> 外文期刊>Journal of Computational Electronics >Molecular design of vinyl-functionalized quercetin dyes with different acceptors for dye-sensitized solar cells: theoretical investigation
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Molecular design of vinyl-functionalized quercetin dyes with different acceptors for dye-sensitized solar cells: theoretical investigation

机译：用于染料敏化太阳能电池的具有不同受体的乙烯基官能化槲皮素染料的分子设计：理论研究

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摘要

The Donor--Acceptor potential of Quercetin dye using different acceptors, namely carboxylic acid (CA1-CA4), malonic acid (MA1-MA4), and cyanoacrylic acid (CNA1-CNA4), has been studied for the first time using Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TDDFT). The molecular geometry, natural charges, molecular electrostatic potential, dipole moment, and polarizability of the dye systems were computed using DFT. TDDFT with the polarizable continuum model for solvent effects was used to predict the vertical electron excitation energy, maximal absorption wavelength, oscillator strength, light harvesting efficiency, exciton binding energy, and free energy changes for electron injection and dye regeneration of the dyes. All predictions were made with dimethylsulfoxide (DMSO) as solvent. Increasing the conjugation length of the Quercetin dye using different acids resulted in narrower bandgap, higher molar extinction coefficient, red-shift in the absorption spectra, intramolecular charge transfer, and increase in Light Harvesting Efficiency. The energy level diagram was used to indicate the charge transfer from the excited state to the semiconductor and charge regeneration in the ground state of the dye from the electrolyte. Finally, the electron transfer characteristics between the dye and the conduction band of revealed that these structurally modified dyes could be applied in Dye-Sensitized Solar Cells (DSSCs).
机译：首次使用密度泛函理论研究了使用不同受体的槲皮素染料的供体-受体电势，即羧酸（CA1-CA4），丙二酸（MA1-MA4）和氰基丙烯酸（CNA1-CNA4） （DFT）和时变密度泛函理论（TDDFT）。使用DFT计算染料体系的分子几何结构，自然电荷，分子静电势，偶极矩和极化率。 TDDFT与具有极化作用的连续介质模型一起用于溶剂效应，可用于预测垂直电子激发能，最大吸收波长，振荡器强度，光收集效率，激子结合能和电子注入和染料再生的自由能变化。所有预测均以二甲基亚砜（DMSO）为溶剂。使用不同的酸增加槲皮素染料的共轭长度会导致带隙更窄，摩尔消光系数更高，吸收光谱中的红移，分子内电荷转移以及光收集效率的提高。能级图用于指示从激发态到半导体的电荷转移，以及染料在基态下从电解质中的电荷再生。最后，染料与导电带之间的电子转移特性表明，这些结构修饰的染料可应用于染料敏化太阳能电池（DSSC）。

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