Turan Haydar Taylan, Kucur Oğuzhan, Kahraman Birce, Salman Seyhan, Aviyente Viktorya
Bogazici University, Faculty of Arts and Sciences, Department of Chemistry, 34342 Bebek, Istanbul, Turkey.
Phys Chem Chem Phys. 2018 Jan 31;20(5):3581-3591. doi: 10.1039/c7cp08176f.
80 different push-pull type organic chromophores which possess Donor-Acceptor (D-A) and Donor-Thiophene-Acceptor-Thiophene (D-T-A-T) structures have been systematically investigated by means of density functional theory (DFT) and time-dependent DFT (TD-DFT) at the B3LYP/6-311G* level. The introduction of thiophene (T) in the chain has allowed us to monitor the effect of π-spacers. Benchmark studies on the methodology have been carried out to predict the HOMO and LUMO energies and optical band gaps of the D-A systems accurately. The HOMO and LUMO energies and transition dipoles are seen to converge for tetrameric oligomers, and the latter have been used as optimal chain length to evaluate various geometrical and optoelectronic properties such as bond length alternations, distortion energies, frontier molecular orbital energies, reorganization energies and excited-state vertical transition of the oligomers. Careful analysis of our findings has allowed us to propose potential donor-acceptor couples to be used in organic photovoltaic cells.
通过在B3LYP/6-311G*水平上的密度泛函理论（DFT）和含时密度泛函理论（TD-DFT），系统研究了80种具有供体-受体（D-A）和供体-噻吩-受体-噻吩（D-T-A-T）结构的推挽型有机发色团。在链中引入噻吩（T）使我们能够监测π间隔基的影响。已经对该方法进行了基准研究，以准确预测D-A体系的最高占据分子轨道（HOMO）和最低未占据分子轨道（LUMO）能量以及光学带隙。对于四聚体低聚物，HOMO和LUMO能量以及跃迁偶极矩趋于收敛，并且后者已被用作评估各种几何和光电性质（如键长交替、畸变能、前沿分子轨道能量、重组能和低聚物的激发态垂直跃迁）的最佳链长。对我们的研究结果进行仔细分析后，我们提出了可用于有机光伏电池的潜在供体-受体对。
