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Single- and co-sensitization of triphenylamine-based and asymmetrical squaraine dyes on the anatase (001) surface for DSSC applications: Periodic DFT calculations
Journal of Molecular Graphics and Modelling ( IF 2.9 ) Pub Date : 2021-01-05 , DOI: 10.1016/j.jmgm.2021.107833
Ohoud S Al-Qurashi 1 , Abdesslem Jedidi 2 , Nuha Wazzan 2
Affiliation  

Dye aggregation causes poor performance of dye-sensitized solar cell (DSSC) applications through faster charge recombination of the photosensitizer with electrolyte. Triphenylamine (TBA)-based dyes feature a higher molar absorption coefficient and broadened wavelength but cannot absorb sunlight in the near-infrared (NIR) region. In contrast, the squaraine (SQ) photosensitizer, which is also called an NIR photosensitizer, has a maximum wavelength in the NIR region with high intensity. However, SQ dye suffers from dye aggregation due to its planar structure. The use of a co-sensitizer is one well-tested way to increase the power conversion efficiency (η) of solar cells by reducing dye aggregation and charge recombination. Using density functional theory (DFT) and time-dependent DFT (TDDFT), this work explains from a theoretical perspective the higher η values of the TZC1 and TZC2 dyes compared to that of asymmetric the SQ sensitizer (YR6) as free dyes. The electronic properties, reorganization energies, absorption and emission spectra, ICT parameters, and photovoltage parameters of the TZC1, TZC2, and YR6 dyes were computed using the M06/6-31G(d,p) level of theory in the gas phase and CH2Cl2 solvent (CPCM method). Additionally, the mono- and co-adsorption processes of TZC-based sensitizers with YR6 on the anatase (001) surface were investigated using periodic DFT calculations with the PBE + U/PAW method and the dispersion correction of the Grimme method D3. The results reveal that the use of the co−sensitized led to significant stabilization of the formed complexes by at least 1.21 eV, the panchromatic effect on the absorption spectra, and an increase in the light-harvesting ability in the NIR region, which improves the performance of DSSCs.



中文翻译:

用于DSSC应用的锐钛矿(001)表面上三苯胺基和不对称方酸染料的单增敏和共敏:定期DFT计算

染料聚集会通过光敏剂与电解质的更快电荷重新结合而导致染料敏化太阳能电池(DSSC)应用的不良性能。基于三苯胺(TBA)的染料具有较高的摩尔吸收系数和较宽的波长,但不能吸收近红外(NIR)区域中的阳光。相反,方酸(SQ)光敏剂,也称为NIR光敏剂,在NIR区域具有高强度的最大波长。然而,SQ染料由于其平面结构而遭受染料聚集。共增敏剂的使用是一种经过实践检验的提高功率转换效率的方法(η)通过减少染料聚集和电荷重组的太阳能电池。使用密度泛函理论(DFT)和时变DFT(TDDFT),这项工作从理论角度解释了更高的η与不对称SQ敏化剂(YR6)作为游离染料的TZC1和TZC2染料相比 使用M06 / 6-31G(d,p)在气相和CH中的理论水平计算出TZC1,TZC2和YR6染料的电子性质,重组能,吸收和发射光谱,ICT参数和光电压参数2 Cl 2溶剂(CPCM方法)。此外,使用PBE + U / PAW方法的定期DFT计算和Grimme方法D3的色散校正,研究了锐钛矿(001)表面上带有YR6的TZC基敏化剂的单吸附和共吸附过程。结果表明,使用共增感剂可使形成的配合物至少稳定化至少1.21 eV,对吸收光谱具有全色效应,并增加近红外区域的光收集能力,从而改善了DSSC的性能。

更新日期:2021-01-11
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