In the backdrop of today's environmental priorities, where toxicity and stability hinder lead‐based perovskite solar cell (PSC) progress, the emergence of lead‐free alternatives like Cs2AgBiBr6 perovskites has gained significance. This study revolves around the comprehensive evaluation of Cs2AgBiBr6 as a potential photovoltaic (PV) material, using density functional theory (DFT) calculations with CASTEP. Revealing a vital bandgap of 1.654 eV and emphasizing the contributions of Ag‐4d and Br‐4p orbitals, this analysis also underscores Ag atoms' dominance in charge distribution. Optically, Cs2AgBiBr6 exhibits UV absorption peaks around 15 eV, intensifying with photon energy up to 3.75 eV, hinting at its promise for solar applications. Guided by DFT, forty configurations involving various electron transport layers (ETLs) and hole transport layers (HTLs) are explored. Among these, CNTS emerges as the prime HTL due to ideal absorber alignment. The spotlight architecture, FTO/AZnO/Cs2AgBiBr6/CNTS/Au, boasts exceptional efficiency (23.5%), Voc (1.38 V), Jsc (21.38 mA cm−2), and FF (79.9%). In contrast, FTO/CdZnS/Cs2AgBiBr6/CNTS/Au achieves a slightly lower 23.15% efficiency. Real‐world intricacies are probed, encompassing resistances, temperature, current–voltage (J–V) traits, and quantum efficiency (QE), enhancing practical relevance. These findings are thoughtfully contextualized within prior literature, showcasing the study's contributions to non‐toxic, inorganic perovskite solar technology. This work aspires to positively steer sustainable PV advancement.

中文翻译：

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使用 DFT 和 SCAPS-1D 框架深入研究无铅 Cs2AgBiBr6 双钙钛矿太阳能电池的综合光电和光伏性能

在当今环境优先的背景下，毒性和稳定性阻碍了铅基钙钛矿太阳能电池（PSC）的进步，无铅替代品（如 Cs）的出现2溴化银6钙钛矿已获得重要意义。本研究围绕Cs的综合评价2溴化银6作为一种潜在的光伏 (PV) 材料，使用 CASTEP 的密度泛函理论 (DFT) 计算。揭示了 1.654 eV 的重要带隙并强调了 Ag-4 的贡献d和 Br-4p轨道，该分析还强调了银原子在电荷分布中的主导地位。光学上，铯2溴化银6其紫外吸收峰约为 15 eV，随着光子能量增强至 3.75 eV，这暗示了其在太阳能应用中的前景。在 DFT 的指导下，探索了涉及各种电子传输层 (ETL) 和空穴传输层 (HTL) 的 40 种配置。其中，CNTS 由于理想的吸收体排列而成为主要的 HTL。聚光灯架构，FTO/AZnO/Cs2溴化银6/CNTS/Au，拥有卓越的效率 (23.5%)，V奥克（1.38V），JSC（21.38毫安厘米−2）和FF（79.9%）。相比之下，FTO/CdZnS/Cs2溴化银6/CNTS/Au 的效率略低，为 23.15%。探究现实世界的复杂性，包括电阻、温度、电流电压（J–V）特征和量子效率（QE），增强实际相关性。这些发现经过深思熟虑地融入了先前的文献中，展示了该研究对无毒、无机钙钛矿太阳能技术的贡献。这项工作旨在积极引导可持续光伏发展。