材料科学
钙钛矿(结构)
光伏系统
光电子学
铅(地质)
结晶学
电气工程
化学
地貌学
地质学
工程类
作者
Md. Shamim Uddin,M. Khalid Hossain,Md Borhan Uddin,G. F. Ishraque Toki,Mohamed Ouladsmane,M. H. K. Rubel,Д.И. Тишкевич,P. Sasikumar,Rajesh Haldhar,Rahul Pandey
标识
DOI:10.1002/aelm.202300751
摘要
Abstract 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 Cs 2 AgBiBr 6 perovskites has gained significance. This study revolves around the comprehensive evaluation of Cs 2 AgBiBr 6 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‐4 d and Br‐4 p orbitals, this analysis also underscores Ag atoms' dominance in charge distribution. Optically, Cs 2 AgBiBr 6 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/Cs 2 AgBiBr 6 /CNTS/Au, boasts exceptional efficiency (23.5%), V oc (1.38 V), J sc (21.38 mA cm −2 ), and FF (79.9%). In contrast, FTO/CdZnS/Cs 2 AgBiBr 6 /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.
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