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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Theoretical Insights into D-D-pi-A Sensitizers Employing N-Annulated Perylene for Dye-Sensitized Solar Cells
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Theoretical Insights into D-D-pi-A Sensitizers Employing N-Annulated Perylene for Dye-Sensitized Solar Cells

机译：对染料敏化太阳能电池的N-Country Per Ber Beryle的D-D-PI-A敏化剂的理论见解

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摘要

This paper reports new D-D-pi-A dyes based on N-annulated perylene, emphasizing the enhanced dye-to-semiconductor charge-transfer mechanism. A series of DFT calculations for new tPA-perylene-based dyes was conducted, starting from the systematic selection of DFT methods by reproducing the experimentally obtained properties of known perylene-based sensitizers. Accordingly, using the LC-omega PBE xc functional with 6-31+G(d) basis set for the time-dependent calculations of the excitation energies, a damping parameter of omega = 0.150 Bohr(-1) was found to be most appropriate for dyes having spatial orbital overlap value of 0.21 = A(HL) = 0.38, while omega = 0.175 Bohr(-1) is suitable for analogues with 0.43 = A(HL) = 0.57. Moreover, the mPWHandHPW91/6-31G(d) method gave high accuracy in GSOP calculations. The comparison between the properties of tPA-based donor groups has revealed that the semirigid tPA-based D4 unit is an effective donor group for perylene-based dye. Initial screening of the acceptor designs resulted in PLz4 dye with promising charge-transfer mechanism and highly favorable dye TiO2 interaction based on the calculated dipole moment of the dye and dye TiO2 complex. The attachment of the substituted-hydroacridine donor unit (D4) to PLz4 afforded a bathochromically shifted absorbance and improved molar absorptivity signifying its effective electron-donating ability. Among the D-D-pi-A dyes, DP46 is expected to render a relatively high V-oc and J(sc) supported by the calculated optical properties, oxidation potentials, ionization potential, and electron affinity values.
机译：本文报告了基于N-环状施法的新型D-D-PI-A染料，强调增强的染料至半导体电荷转移机制。通过再现已知的基于PerneNe的敏化剂的实验性质，从系统选择的DFT方法开始，进行一系列新的TPA-PERELENE基染料的DFT计算。因此，使用具有6-31 + G（d）的LC-OMEGA PBE XC功能为激发能量的时间依赖性计算，发现OMEGA = 0.150 BOHR（-1）的阻尼参数最合适对于具有0.21℃的空间轨道重叠值的染料，ω= 0.38，而Omega = 0.175 BoHR（-1）适用于0.43 = A（HL）的类似物。此外，MPWhandHPW91 / 6-31G（D）方法在GSOP计算中得到了高精度。基于TPA的供体基团的性质之间的比较表明，基于血清毒性TPA的D4单元是基于前丙烯的染料的有效供体组。初始筛选受体设计导致PLZ4染料具有有前景的电荷转移机理和基于染料的染料和染料TiO2复合物的偶极力矩的高良好染料TiO2相互作用。取代 - 氢丙啶供体单元（D4）与PLZ4的附着得到了碱性偏移的吸光度和改善摩尔吸收性，表示其有效的电子捐赠能力。在D-D-PI-A染料中，预期DP46将通过计算的光学性质，氧化电位，电离电位和电子亲和力值呈现相对高的V-OC和J（SC）。

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