Al-Qurashi Ohoud S, Wazzan Nuha
Chemistry Department, Faculty of Science, King Abdulaziz University, P. O. Box 42805 Jeddah 21589, Saudi Arabia.
Department of Chemistry, Faculty of Science, University of Jeddah, Jeddah 21959, Saudi Arabia.
ACS Omega. 2021 Mar 27;6(13):8967-8975. doi: 10.1021/acsomega.0c06340. eCollection 2021 Apr 6.
The power conversion efficiency (η) is the most important key to determine the efficiency of dye-sensitized solar cell (DSSC) devices. However, the calculation of η theoretically is a challenging issue since it depends on a large number of experimental and theoretical parameters with extensive related data. In this work, η was successfully predicted using the improved normal model with density functional theory (DFT) and time-dependent density functional theory (TD-DFT) for eight diphenylthienylamine-based (DP-based) dyes with various π-bridge adsorbed on titanium dioxide. The titanium dioxide is represented by a nanotube surface (TiONT); this surface is rarely investigated in the literature. The π-linker consists of five (DP1)- or six (DP2)-membered rings and contains none to three nitrogen atoms (D0-D3). The reliability of the estimated values was confirmed by the excellent agreement with those available for the two experimentally tested ones (DP2-D0 and DP2-D2). The deviations between the experimental and estimated values were in the ranges of 0.03 to 0.06 mA cm, 0.05 to 0.3 mV, and 0.37 to 0.18% for short-circuits current density ( ), open-circuit voltage ( ), power conversion efficiency (%η), respectively. More importantly, the results revealed that using pyridine (DP2-D1), pyrimidine (DP2-D2), and 1,2,4-triazine (DP2-D3) improves the power conversion efficiencies in the range of 6.03 to 6.90%. However, the cyclopenta-1,3-diene (DP1-D0) shows superior performance with a predicted η value that reaches 9.55%.
功率转换效率（η）是决定染料敏化太阳能电池（DSSC）器件效率的最重要关键因素。然而，从理论上计算η是一个具有挑战性的问题，因为它取决于大量的实验和理论参数以及广泛的相关数据。在这项工作中，使用改进的正态模型结合密度泛函理论（DFT）和含时密度泛函理论（TD-DFT），成功预测了八种吸附在二氧化钛上的具有不同π桥的二苯基噻吩胺基（DP基）染料的η。二氧化钛由纳米管表面（TiONT）表示；该表面在文献中很少被研究。π连接体由五元（DP1）或六元（DP2）环组成，且含有零至三个氮原子（D0-D3）。估计值与两种经过实验测试的染料（DP2-D0和DP2-D2）的可用值之间的出色一致性证实了估计值的可靠性。对于短路电流密度（ ）、开路电压（ ）、功率转换效率（%η），实验值与估计值之间的偏差分别在0.03至0.06 mA cm、0.05至0.3 mV和0.37至0.18%的范围内。更重要的是，结果表明使用吡啶（DP2-D1）、嘧啶（DP2-D2）和1,2,4-三嗪（DP2-D3）可将功率转换效率提高6.03%至6.90%。然而，环戊-1,3-二烯（DP1-D0）表现出卓越的性能，预测的η值达到9.55%。
