Optimizing conduction and valence bands for lead-free vacancy-ordered Cs2PtI6 based perovskite solar cells with zinc and kesterite charge transport layers

IF 2.2 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Letters: X Pub Date : 2025-03-27 DOI:10.1016/j.mlblux.2025.100241

Abdul Haseeb Hassan Khan , Muhammad Waqas , Aqib Ali Khan

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Abstract

This study introduces numerical models for Cs₂PtI₆-based perovskite solar cells (PSCs) using SCAPS-1D to optimize the conduction band offset (CBO) and valence band offset (VBO) at the interfaces between the charge transport layers (CTL) and Cs₂PtI₆. The structure investigated includes FTO as the glass substrate, zinc-based materials as electron transport layers (ETLs), and kesterites as hole transport layers (HTLs) and Au as the back contact. We focused on interfaces where the configuration induced significant impacts on device efficiency by adjusting band alignments. At the IGZO/Cs₂PtI₆ interface, a favorable CBO facilitated spike formation, enhancing built-in potential and reducing recombination, a pattern also observed with ZnO and ZnSe interfaces. CZTS-based structures demonstrated the best performance with a J_sc of 28.5 mA/cm², a V_oc of 1.11 V, an FF of 82.86 %, and a PCE of 26.25 %. These insights suggest that careful interface engineering in Cs₂PtI₆ devices can significantly reduce common losses, guiding future performance improvements.

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优化基于锌和克斯特石电荷传输层的无铅空位有序 Cs2PtI6 包晶石太阳能电池的导带和价带

本研究利用 SCAPS-1D 引入了基于 Cs2PtI6 的包光体太阳能电池 (PSC) 的数值模型，以优化电荷传输层 (CTL) 与 Cs2PtI6 之间界面的导带偏移 (CBO) 和价带偏移 (VBO)。所研究的结构包括作为玻璃基底的 FTO、作为电子传输层（ETL）的锌基材料、作为空穴传输层（HTL）的钾盐以及作为背接触的金。我们重点研究了通过调整带排列配置对器件效率产生重大影响的界面。在 IGZO/Cs2PtI6 界面上，有利的 CBO 有利于尖峰的形成，提高了内置电势并减少了重组，在 ZnO 和 ZnSe 界面上也观察到了这种模式。基于 CZTS 的结构表现出最佳性能，其 Jsc 为 28.5 mA/cm2，Voc 为 1.11 V，FF 为 82.86 %，PCE 为 26.25 %。这些见解表明，在 Cs2PtI6 器件中精心设计的界面工程可以显著降低普通损耗，为未来的性能改进提供指导。

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