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<p>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&#xa0;eV) in comparison to R (3.77&#xa0;eV). The absorption properties clearly show that all the designed molecules (DD1–DD8) have higher absorption values (434.44–566.40&#xa0;nm) in the gas phase and (498.65–624.01&#xa0;nm) in the solvent phase compared to R values of 380.32&#xa0;nm in the gas phase and 415.61&#xa0;nm in the solvent phase. Significant LHE values and the lowest λ<sub>e</sub> values (0.0062–0.0110&#xa0;eV) are observed in the designed molecules. This study will help researchers to design molecules for the development of efficient PSCs devices.</p>

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

  • 期刊论文

  • 出版模式：

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  • 发表日期：

    2025年5月2日

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

摘要

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 λe 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.