School of Chemistry and Chemical Engineering, Xi'an University of Science and Technology, Xi'an, 710054, PR China.
School of Chemistry and Chemical Engineering, Shaanxi Normal University, 710119, PR China.
J Mol Graph Model. 2023 Jul;122:108496. doi: 10.1016/j.jmgm.2023.108496. Epub 2023 Apr 20.
Advancement in solar cells has gained the attention of researchers due to increasing demand and renewable energy sources. Modeling of electron absorbers and donors has been performed extensively for the development of efficient solar cells. In this regard, efforts are being made for designing effective units for the active layer of solar cells. In this study, CXC22 was utilized as a reference in which acetylenic anthracene acted as a π bridge and infrastructure was D-π-A. We theoretically designed four novel dye-sensitized solar cells JU1-JU4 by utilizing reference molecules to improve the photovoltaic and optoelectronic properties. All designed molecules differ from R by donor moiety modifications. Different approaches were done to R and all molecules to explore different analyses like binding energies, excitation energies, dipole moment, TDM (transition density matrix), PDOS (partial density of states), absorption maxima, and charge transfer analysis. For the evaluation of results, we used the DFT technique and the findings demonstrated that the JU3 molecule showed a better redshift absorption value (761 nm) as compared to all other molecules due to the presence of anthracene in the donor moiety which lengthens the conjugation. JU3 was proven to be the best candidate among all due to improved excitation energy (1.69), low energy band gap (1.93), higher λ value, and improved electron and hole energy values leading toward higher power conversion efficiency. All the other theoretically formed molecules exhibited comparable outcomes as compared to a reference. As a result, this work revealed the potential of organic dyes with anthracene bridges for indoor optoelectronic applications. These unique systems are effective contributors to the development of high-performance solar cells. Thus, we provided efficient systems to the experimentalists for the future development of solar cells.
由于对能源的需求不断增长以及对可再生能源的重视，太阳能电池的发展引起了研究人员的关注。为了开发高效的太阳能电池，人们广泛研究了电子受体和供体的建模。在这方面，人们正在努力为太阳能电池的活性层设计有效的单元。在这项研究中，我们使用 CXC22 作为参考，其中炔基蒽充当π桥，结构为 D-π-A。我们通过利用参考分子设计了四个新型染料敏化太阳能电池 JU1-JU4，以提高光电和光电性能。所有设计的分子都通过供体部分的修饰与 R 不同。我们对 R 和所有分子都采用了不同的方法，以探索不同的分析，如结合能、激发能、偶极矩、TDM（跃迁密度矩阵）、PDOS（部分态密度）、吸收最大值和电荷转移分析。为了评估结果，我们使用了 DFT 技术，结果表明，由于供体部分存在蒽，使得 JU3 分子的吸收值红移更好（761nm），与所有其他分子相比，这延长了共轭。由于激发能（1.69）、低能带隙（1.93）、更高的 λ 值以及电子和空穴能值的提高，导致更高的功率转换效率，因此 JU3 被证明是所有分子中最好的候选者。所有其他理论上形成的分子的结果都与参考值相当。因此，这项工作揭示了具有蒽桥的有机染料在室内光电应用中的潜力。这些独特的系统是开发高性能太阳能电池的有效贡献者。因此，我们为实验人员提供了高效的系统，以促进太阳能电池的未来发展。
