Zulfiqar Aamna, Akhter Muhammad Salim, Waqas Muhammad, Bhatti Ijaz Ahmad, Imran Muhammad, Shawky Ahmed M, Shaban Mohamed, Alotaibi Hadil Faris, Mahal Ahmed, Ashour Adel, Duan Meitao, S Alshomrany Ali, Khera Rasheed Ahmad
Department of Chemistry, University of Agriculture, Faisalabad, 38000, Pakistan.
Department of Chemistry, College of Science, University of Bahrain, Sakhir 32028, Bahrain.
ACS Omega. 2024 Mar 18;9(27):29205-29225. doi: 10.1021/acsomega.3c09215. eCollection 2024 Jul 9.
Developing proficient organic solar cells with improved optoelectronic properties is still a matter of concern. In the current study, with an aspiration to boost the optoelectronic properties and proficiency of organic solar cells, seven new small-molecule acceptors (Db1-Db7) are presented by altering the central core of the reference molecule (DBD-4F). The optoelectronic aspects of DBD-4F and Db1-Db7 molecules were explored using the density functional theory (DFT) approach, and solvent-state calculations were assessed utilizing TD-SCF simulations. It was noted that improvement in photovoltaic features was achieved by designing these molecules. The results revealed a bathochromic shift in absorption maxima (λ) of designed molecules reaching up to 776 nm compared to 736 nm of DBD-4F. Similarly, a narrow band gap, low excitation energy, and reduced binding energy were also observed in newly developed molecules in comparison with the pre-existing DBD-4F molecule. Performance improvement can be indicated by the high light-harvesting efficiency (LHE) of designed molecules (ranging from 0.9992 to 0.9996 eV) compared to the reference having a 0.9991 eV LHE. Db4 and Db5 exhibited surprisingly improved open-circuit voltage ( ) values up to 1.64 and 1.67 eV and a fill factor of 0.9198 and 0.9210, respectively. Consequently, these newly designed molecules can be considered in the future for practical use in manufacturing OSCs with improved optoelectronic and photovoltaic attributes.
开发具有改进光电性能的高效有机太阳能电池仍然是一个备受关注的问题。在当前的研究中，为了提高有机太阳能电池的光电性能和效率，通过改变参考分子（DBD - 4F）的中心核，提出了七种新型小分子受体（Db1 - Db7）。使用密度泛函理论（DFT）方法探索了DBD - 4F和Db1 - Db7分子的光电特性，并利用TD - SCF模拟评估了溶剂态计算。值得注意的是，通过设计这些分子实现了光伏特性的改善。结果显示，与DBD - 4F的736 nm相比，设计分子的吸收最大值（λ）出现红移，达到776 nm。同样，与原有的DBD - 4F分子相比，新开发的分子还表现出窄带隙、低激发能和降低的结合能。与具有0.9991 eV光捕获效率（LHE）的参考物相比，设计分子的高光捕获效率（LHE范围为0.9992至0.9996 eV）表明了性能的提升。Db4和Db5分别出人意料地表现出高达1.64和1.67 eV的开路电压（ ）值以及0.9198和0.9210的填充因子。因此，这些新设计的分子未来可考虑用于制造具有改进光电和光伏属性的有机太阳能电池的实际应用中。
