基于吡咯并吡嗪的具有（A1-D-A2）结构的钙钛矿太阳能电池电子传输材料的设计：一项密度泛函理论研究

Designing of pyrrolopyrazine-based electron transporting materials with architecture (A1-D-A2) in perovskite solar cells: a DFT study.

作者信息

Iqbal Malik Muhammad Asif, Hussain Muzammil, Hussain Riaz, Ashraf Waqar

机构信息

Department of Chemistry, University of Okara, Okara, 56300, Pakistan.

Department of Mathematics and Natural Sciences, Prince Mohammad Bin Fahd University, 31952, Al Khobar, Saudi Arabia.

出版信息

Sci Rep. 2025 May 2;15(1):15403. doi: 10.1038/s41598-025-87375-z.

In this study, the proposed method involves the confident insertion of π-spacer fragments between donor and acceptor parts of a newly designed (A1-D-A2) molecule into the reference molecule (PP2). Frontier molecular orbitals study using MPW1PW91/6-31G(d,p) level of DFT demonstrates that all designed molecules possess a lower band gap (2.62-3.35 eV) in comparison to R (3.77 eV). The absorption properties clearly show that all the designed molecules (DD1-DD8) have higher absorption values (434.44-566.40 nm) in the gas phase and (498.65-624.01 nm) in the solvent phase compared to R values of 380.32 nm in the gas phase and 415.61 nm in the solvent phase. Significant LHE values and the lowest λ values (0.0062-0.0110 eV) are observed in the designed molecules. This study will help researchers to design molecules for the development of efficient PSCs devices.

在本研究中，所提出的方法涉及将新设计的（A1-D-A2）分子的供体和受体部分之间的π-间隔片段可靠地插入到参考分子（PP2）中。使用DFT的MPW1PW91/6-31G（d，p）水平进行的前沿分子轨道研究表明，与R（3.77 eV）相比，所有设计的分子都具有较低的带隙（2.62 - 3.35 eV）。吸收特性清楚地表明，与R在气相中的380.32 nm和在溶剂相中的415.61 nm值相比，所有设计的分子（DD1-DD8）在气相中的吸收值更高（434.44 - 566.40 nm），在溶剂相中的吸收值更高（498.65 - 624.01 nm）。在设计的分子中观察到显著的LHE值和最低的λ值（0.0062 - 0.0110 eV）。这项研究将帮助研究人员设计用于开发高效PSC器件的分子。