Rani Mafia, Hadia N M A, Shawky Ahmed M, Mehmood Rana Farhat, Hameed Shanza, Zahid Saba, Iqbal Javed, Alatawi Naifa S, Ahmed Asma, Khera Rasheed Ahmad
Department of Chemistry, University of Agriculture Faisalabad 38000 Pakistan
Physics Department, College of Science, Jouf University P.O. Box 2014 Sakaka Al-Jouf Saudi Arabia
RSC Adv. 2023 Jan 11;13(3):1640-1658. doi: 10.1039/d2ra07291b. eCollection 2023 Jan 6.
To boost the photovoltaic attributes of organic photovoltaic cells, seven dithienyl diketopyrropopyrrole (TDPP) donor-based A-π-D-π-A (acceptor-bridge-donor-bridge-acceptor) type molecules (TM1-TM7) were formulated by modifying the electron accepting ends of the reference molecule (TMR). Optical and quantum chemical parameters of seven synthesized molecules were investigated using density functional theory with the MPW1PW91/6-31G(d,p) functional. Several parameters that can be used to measure and improve the efficiency of solar cells have been analyzed and summed up. These parameters include binding energy of exciton, excitation energy of electron, reorganization energies, dipole moment, molecular electrostatic potential, charge mobility, wavelength of maximum absorption, open circuit voltage, short circuit current, fill factor, density of states, transition density matrices, as well as iso-surface and non-covalent interactions. Thus, all of our proposed structures are perceived to be superior to the reference in terms of the maximum possible solar energy yield in solar cells with bulk heterojunctions, as determined by analyses of our designed molecules for the aforementioned parameters.
为提高有机光伏电池的光伏特性，通过修饰参考分子（TMR）的电子接受端，设计了七种基于二噻吩基二酮吡咯并吡咯（TDPP）给体的A-π-D-π-A（受体-桥-给体-桥-受体）型分子（TM1-TM7）。使用密度泛函理论（采用MPW1PW91/6-31G(d,p)泛函）研究了这七种合成分子的光学和量子化学参数。分析并总结了几个可用于测量和提高太阳能电池效率的参数。这些参数包括激子结合能、电子激发能、重组能、偶极矩、分子静电势、电荷迁移率、最大吸收波长、开路电压、短路电流、填充因子、态密度、跃迁密度矩阵，以及等值面和非共价相互作用。因此，通过对上述参数对我们设计的分子进行分析可知，就体异质结太阳能电池中可能的最大太阳能产量而言，我们提出的所有结构均被认为优于参考结构。
