Omidvar Akbar, Fazeli Fatemeh, Ghaed-Sharaf Tahereh, Keshavarzi Reza
Department of Physical Chemistry, Faculty of Chemistry, University of Isfahan, Isfahan, 81746-73441, Iran.
Department of Inorganic Chemistry, Faculty of Chemistry, University of Isfahan, Isfahan, 81746-73441, Iran.
Sci Rep. 2024 Oct 31;14(1):26231. doi: 10.1038/s41598-024-77953-y.
Motivated by recent study on synthesized N, N-diphenylaniline (DPA)-based dyes [DOI: https://doi.org/10.1016/j.solener.2022.01.062 ] for use in dye-sensitized solar cells (DSSCs), we theoretically design several dyes and explore their potential for enhancing the efficiency of DSSCs. Our designed dyes are based on the molecular structure of synthesized DPA-azo-A and DPA-azo-N dyes with a donor-π-bridge-acceptor (D-π-A) framework. In this research, we aim to develop the power conversion efficiency (PCE) of DSSCs by fine-tuning the molecular structure of the synthesized dyes. To this end, we focus on designing dyes by replacing the units of DPA-azo-A and DPA-azo-N with a variety of donor, π-bridge, and acceptor. Hence the density functional theory (DFT) and time-dependent density functional theory (TD-DFT) calculations are done to explore their structure, electronic, optical, charge transport, and photovoltaic properties. Among all newly designed and reference dyes, the D3-azo-N and DPA-π3-N dyes which are designed by substituting the donor (DPA) and π-bridge (azo) units of DPA-azo-N with D3 and π3, respectively exhibit the highest PCE of 45.46% (for D3-azo-N) and 43.20% (for DPA-π3-N) and can be favorable dyes for improving the efficiency of DSSCs. Therefore, the dyes that are designed by substituting the donor and π-bridge units of synthesized dyes have more impact on improving the efficiency of DSSCs than those that involve replacing the acceptor units. Consequently, our theoretical findings will provide valuable insights for the experimentalists to employ these novel effective dyes and boost the performance of DSSCs.
受近期关于用于染料敏化太阳能电池（DSSC）的合成N，N - 二苯胺（DPA）基染料的研究[DOI：https://doi.org/10.1016/j.solener.2022.01.062]的启发，我们从理论上设计了几种染料，并探索它们提高DSSC效率的潜力。我们设计的染料基于具有供体 - π - 桥 - 受体（D - π - A）框架的合成DPA - 偶氮 - A和DPA - 偶氮 - N染料的分子结构。在本研究中，我们旨在通过微调合成染料的分子结构来提高DSSC的功率转换效率（PCE）。为此，我们专注于通过用各种供体、π - 桥和受体取代DPA - 偶氮 - A和DPA - 偶氮 - N的单元来设计染料。因此，进行了密度泛函理论（DFT）和含时密度泛函理论（TD - DFT）计算，以探索它们的结构、电子、光学、电荷传输和光伏性质。在所有新设计的染料和参考染料中，分别用D3和π3取代DPA - 偶氮 - N的供体（DPA）和π - 桥（偶氮）单元而设计的D3 - 偶氮 - N和DPA - π3 - N染料分别表现出最高的PCE，即45.46%（对于D3 - 偶氮 - N）和43.20%（对于DPA - π3 - N），并且可能是提高DSSC效率的理想染料。因此，通过取代合成染料的供体和π - 桥单元设计的染料对提高DSSC效率的影响比那些涉及取代受体单元的染料更大。因此，我们的理论发现将为实验人员使用这些新型有效染料并提高DSSC的性能提供有价值的见解。
