Aslam Muhammad Rais, Khera Rasheed Ahmad, El-Badry Yaser A, Rafiq Mahira, Naveed Ayesha, Shehzad Muhammad Tariq, Iqbal Javed
Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan.
Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan.
J Mol Graph Model. 2022 May;112:108146. doi: 10.1016/j.jmgm.2022.108146. Epub 2022 Feb 7.
In this theoretical research, four donor molecules with diphenylamine subphthalocyanine (SubPc) as a common core, flanked with various electron-withdrawing groups at the central position containing Methyl-2-cyanoacrylate in C1, 3-methyl-5-methylene-2-thioxothiazolidin-4-one in C2, 2-(2-methylene-1-oxo-1H-inden-3(2H)-ylidene) malononitrile in C3, and Methyl-2-(5-methylene-4-oxo-2-thioxothiazoliden-3-yl) acetate in C4, have been designed. To analyze photovoltaic applications of all the studied molecules (C1-C4), quantum chemical simulations i.e., absorption profiles, frontier molecular orbitals (FMOs), the density of states (DOS), transition density matrix, and open-circuit voltage, have been performed availing DFT and TD-DFT approach with selected B3LYP functional /6-31G (d,p) level of theory. Among all the substituted molecules, C3 revealed highest molar absorption coefficient (601 nm), efficient electron density transfer in FMOs, and lowest energy band gap (1.70 eV) owing to the elongated conjugation along with the compelling electron-withdrawing nature of its axial acceptor moiety. All investigated molecules showed profound peaks in the visible region of the absorption spectrum as well as had low electron and hole mobilities in contrast to that of the reference (R) molecule. The observed binding energies (in electron-volt) of C2 (0.67), C3 (0.10), and C4 (0.47) molecules are found to be lower than R. Hence, these findings reveal that all designed candidates (C1-C4) could be effective and favorable applicants to enhance the energy efficiency of small molecule (SM) based organic solar cells (OSCs).
在这项理论研究中，设计了四种以二苯胺亚酞菁（SubPc）为共同核心的供体分子，它们在中心位置两侧带有各种吸电子基团，其中C1含有甲基-2-氰基丙烯酸酯，C2含有3-甲基-5-亚甲基-2-硫代噻唑烷-4-酮，C3含有2-(2-亚甲基-1-氧代-1H-茚-3(2H)-亚基)丙二腈，C4含有甲基-2-(5-亚甲基-4-氧代-2-硫代噻唑烷-3-基)乙酸酯。为了分析所有研究分子（C1-C4）的光伏应用，利用密度泛函理论（DFT）和含时密度泛函理论（TD-DFT）方法，在选定的B3LYP泛函/6-31G(d,p)理论水平下进行了量子化学模拟，即吸收光谱、前沿分子轨道（FMO）、态密度（DOS）、跃迁密度矩阵和开路电压。在所有取代分子中，C3显示出最高的摩尔吸收系数（601 nm）、FMO中有效的电子密度转移以及最低的能带隙（1.70 eV），这归因于其轴向受体部分的共轭延长以及强烈的吸电子性质。与参考（R）分子相比，所有研究分子在吸收光谱的可见光区域都显示出明显的峰值，并且电子和空穴迁移率较低。发现C2（0.67）、C3（0.10）和C4（0.47）分子的观察结合能（以电子伏特为单位）低于R。因此，这些发现表明，所有设计的候选物（C1-C4）可能是提高基于小分子（SM）的有机太阳能电池（OSC）能量效率的有效且有利的候选物。
