Hussain Muzammil, Adnan Muhammad, Irshad Zobia, Hussain Riaz, Darwish Hany W
Department of Chemistry, University of Okara, Okara 56300, Pakistan.
Graduate School of Energy Science and Technology, Chungnam National University, Daejeon 34134, Republic of Korea.
ACS Omega. 2024 Jun 19;9(26):28791-28805. doi: 10.1021/acsomega.4c03181. eCollection 2024 Jul 2.
Nonfullerene acceptors (NFAs) have emerged as tremendous materials, efficiently advancing bulk-heterojunction organic solar cells (OSCs) technology. Unlike their fullerene counterparts, NFAs offer the unique advantage of finely tunable electronic energy levels and optical characteristics, which correspond to substantial enhancement in power conversion efficiency of OSCs. Herein, we have introduced a new series of near-infrared NFAs (AY1-AY8) to advance this technology further. Our research deeply investigates the structure-property relationship and thoroughly explores the optical, optoelectronics, photophysical, and photovoltaic characteristics of a synthetic reference molecule (R) and the modeled AY1-AY8 NFAs series. We performed advanced quantum chemical simulations using density functional theory (DFT) and time-dependent DFT methods. Additionally, we also estimated key geometric characteristics such as frontier molecular orbitals, hole-electron overlap, density of states, molecular electrostatic potential, molecular excitation and binding energies, transition density matrix, and reorganizational energy of electrons and holes and compared them with those of a synthetic reference molecule (R). Our findings show that all designed materials (AY1-AY8) exhibit red-shift absorption, improved electronic charge mobility, and low binding and excitation energies compared to R. Notably, these designed materials (AY1-AY8) display significantly narrower electronic energy gaps ( 1.89-1.71 eV), indicating enhanced charge shifting from the highest occupied molecular orbital to lowest unoccupied molecular orbital and broadening of the absorption spectrum. Moreover, we also revealed a comprehensive study of the donor/acceptor complex of PTB7-Th/AY8 to understand charge shifting between donor and acceptor molecules. Therefore, we strongly recommend this designed (AY1-AY8) series to the experimentalists for the future development of highly efficient OSC devices.
非富勒烯受体（NFAs）已成为极具潜力的材料，有力地推动了体相异质结有机太阳能电池（OSCs）技术的发展。与富勒烯类受体不同，NFAs具有电子能级和光学特性可精细调节的独特优势，这使得OSCs的功率转换效率大幅提高。在此，我们引入了一系列新型近红外NFAs（AY1 - AY8）以进一步推动该技术发展。我们的研究深入探究了结构 - 性质关系，并全面探索了一种合成参考分子（R）以及模拟的AY1 - AY8 NFAs系列的光学、光电子、光物理和光伏特性。我们使用密度泛函理论（DFT）和含时DFT方法进行了先进的量子化学模拟。此外，我们还估算了诸如前沿分子轨道、空穴 - 电子重叠、态密度、分子静电势、分子激发和结合能、跃迁密度矩阵以及电子和空穴的重组能等关键几何特征，并将它们与一种合成参考分子（R）的相应特征进行了比较。我们的研究结果表明，与R相比，所有设计的材料（AY1 - AY8）均表现出红移吸收、改善的电子电荷迁移率以及较低的结合能和激发能。值得注意的是，这些设计的材料（AY1 - AY8）显示出明显更窄的电子能隙（1.89 - 1.71 eV），这表明从最高占据分子轨道到最低未占据分子轨道的电荷转移增强以及吸收光谱变宽。此外，我们还对PTB7 - Th/AY8的供体/受体复合物进行了全面研究，以了解供体和受体分子之间的电荷转移。因此，我们强烈向实验人员推荐这个设计的（AY1 - AY8）系列，用于未来高效OSC器件的开发。
