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<p>The high-performance perovskite solar cells (PSCs) demand more advanced interfacial modification materials. This study presents a low-cost but highly efficient screening methodology for interface modification materials based on density functional theory (DFT) calculations. The effectiveness of this screen method is verified by experiments. Methyl 1<i>H</i>-1,2,4-triazole-3-carboxylate (TZMC) is screened as a superior interface modification molecule. It passivates defects in perovskite and suppresses ion migration simultaneously through the synergistic effect mechanism. Experimental results also verify the interactions between TZMC and Pb/I ions. TZMC-modified PSCs achieve a champion power conversion efficiency (PCE) of 25.44% and the operational stability under continuous illumination and the stability against water/oxygen has been significantly enhanced. This work demonstrates the success of the DFT-guided design of advanced interfacial modification materials to improve the performance of PSCs.</p>

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Accelerated DFT-assisted screening of interfacial modification materials for high-performance perovskite solar cells

  • 期刊论文

  • 发表日期：

    2026年5月9日

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  • Lu Liu,
  • Boxin Jiao,
  • Meng Zhang,
  • Zhenyu Shi,
  • Junhui Xiang,
  • Fengzhen Liu,
  • Xiaoyi Li

摘要

The high-performance perovskite solar cells (PSCs) demand more advanced interfacial modification materials. This study presents a low-cost but highly efficient screening methodology for interface modification materials based on density functional theory (DFT) calculations. The effectiveness of this screen method is verified by experiments. Methyl 1H-1,2,4-triazole-3-carboxylate (TZMC) is screened as a superior interface modification molecule. It passivates defects in perovskite and suppresses ion migration simultaneously through the synergistic effect mechanism. Experimental results also verify the interactions between TZMC and Pb/I ions. TZMC-modified PSCs achieve a champion power conversion efficiency (PCE) of 25.44% and the operational stability under continuous illumination and the stability against water/oxygen has been significantly enhanced. This work demonstrates the success of the DFT-guided design of advanced interfacial modification materials to improve the performance of PSCs.