Bouaamlat Hussam, Abram Tayeb, Bouachrine Mohammed, Abarkan Mustapha
LSI, Laboratory of Engineering Sciences, Polydisciplinary Faculty of Taza, Sidi Mohamed Ben Abdellah University of Fez, B.P. 1223, Taza, Morocco.
MEM, LASMAR Laboratory, University Moulay Ismail, Meknes, Morocco.
J Mol Model. 2021 Oct 29;27(11):333. doi: 10.1007/s00894-021-04953-4.
The investigation of dye-sensitized solar cells (DSSCs) based on different donor groups linked with cyanoacrylic acid electron acceptor by Selenophene as π-bridged (D-π-A) was performed based on density functional theory (DFT) time-dependent DFT (TDDFT). Different functional were tested W97XD, PBEPBE, CAM-B3LYP, and B3PW91, and compared with experimental results of the reference D1. The theoretical results with CAM-B3LYP functional at 6-311G (d,p) basis sets were capable of predicting the absorption maximum that has been reported experimentally. Calculations were made to establish the conformational orientation of the cyanoacrylic acid group and evaluate the effect of changing donor units' on the electronic properties of the ground state. Structural and electronic properties, along with the photovoltaic properties, were investigated. The LUMO and HOMO energy levels of these dyes can positively affect the process of electron injection and dye regeneration. Light-harvesting efficiency (LHE), injection driving force (ΔG), and total reorganization energy (total) were also discussed. To further support the previous proprieties, electronic excited state energies were obtained by TDDFT// CAM-B3LYP/6-311G(d,p) calculations. The calculated results of these dyes reveal that D8 dye possessing triphenylamine donor unit has the best electronic, optical properties, and photovoltaic parameters.
基于密度泛函理论（DFT）和含时密度泛函理论（TDDFT），对以硒吩作为π桥连基团（D-π-A）与氰基丙烯酸电子受体相连的不同供体基团的染料敏化太阳能电池（DSSC）进行了研究。测试了不同的泛函W97XD、PBEPBE、CAM-B3LYP和B3PW91，并与参考D1的实验结果进行了比较。在6-311G（d,p）基组下使用CAM-B3LYP泛函得到的理论结果能够预测实验报道的最大吸收峰。进行计算以确定氰基丙烯酸基团的构象取向，并评估供体单元变化对基态电子性质的影响。研究了结构和电子性质以及光伏性质。这些染料的最低未占分子轨道（LUMO）和最高已占分子轨道（HOMO）能级能够对电子注入和染料再生过程产生积极影响。还讨论了光捕获效率（LHE）、注入驱动力（ΔG）和总重组能（total）。为了进一步支持之前的性质，通过TDDFT//CAM-B3LYP/6-311G（d,p）计算获得了电子激发态能量。这些染料的计算结果表明，具有三苯胺供体单元的D8染料具有最佳的电子、光学性质和光伏参数。
