{"title":"A Prediction of All-Inorganic Lead-Free Halide Perovskites for Photovoltaic Application: Rb<sub>3</sub>Mo<sub>2</sub>Br<sub>9</sub> and Rb<sub>3</sub>Mo<sub>2</sub>Cl<sub>9</sub>.","authors":"Xinxin Deng, Zhesi Zhang, Zili Zhang, Yunyi Wu, Hongzhou Song, Huanxin Li, Bingcheng Luo","doi":"10.1002/advs.202407751","DOIUrl":null,"url":null,"abstract":"<p><p>Lead-based organic-inorganic hybrid perovskites show promise as photovoltaic materials due to their high energy conversion efficiencies. However, concerns regarding lead toxicity and the poor environmental and operational stability of the organic cationic group have limited their widespread application. To address these challenges, the design of all-inorganic lead-free halide perovskites offers potential solutions for photovoltaic applications. Here, two layered perovskite derivatives, Rb<sub>3</sub>Mo<sub>2</sub>Cl<sub>9</sub> and Rb<sub>3</sub>Mo<sub>2</sub>Br<sub>9</sub>, are explored, and their electronic, structural, and photovoltaic properties are analyzed using advanced theoretical calculations. Rb<sub>3</sub>Mo<sub>2</sub>Br<sub>9</sub> exhibits a suitable direct bandgap of 1.60 eV, making it a promising candidate for use as a light absorber in low-cost, high-efficiency solar cells. On the other hand, Rb<sub>3</sub>Mo<sub>2</sub>Cl<sub>9</sub> demonstrates a wide direct bandgap exceeding 1.70 eV, positioning it as a viable option for use as a top cell in tandem photovoltaic systems alongside silicon. Both materials display ideal optical properties in the visible light region and hold promise as excellent inorganic lead-free perovskite alternatives.</p>","PeriodicalId":117,"journal":{"name":"Advanced Science","volume":null,"pages":null},"PeriodicalIF":14.3000,"publicationDate":"2024-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Advanced Science","FirstCategoryId":"88","ListUrlMain":"https://doi.org/10.1002/advs.202407751","RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q1","JCRName":"CHEMISTRY, MULTIDISCIPLINARY","Score":null,"Total":0}
引用次数: 0
Abstract
Lead-based organic-inorganic hybrid perovskites show promise as photovoltaic materials due to their high energy conversion efficiencies. However, concerns regarding lead toxicity and the poor environmental and operational stability of the organic cationic group have limited their widespread application. To address these challenges, the design of all-inorganic lead-free halide perovskites offers potential solutions for photovoltaic applications. Here, two layered perovskite derivatives, Rb3Mo2Cl9 and Rb3Mo2Br9, are explored, and their electronic, structural, and photovoltaic properties are analyzed using advanced theoretical calculations. Rb3Mo2Br9 exhibits a suitable direct bandgap of 1.60 eV, making it a promising candidate for use as a light absorber in low-cost, high-efficiency solar cells. On the other hand, Rb3Mo2Cl9 demonstrates a wide direct bandgap exceeding 1.70 eV, positioning it as a viable option for use as a top cell in tandem photovoltaic systems alongside silicon. Both materials display ideal optical properties in the visible light region and hold promise as excellent inorganic lead-free perovskite alternatives.
期刊介绍:
Advanced Science is a prestigious open access journal that focuses on interdisciplinary research in materials science, physics, chemistry, medical and life sciences, and engineering. The journal aims to promote cutting-edge research by employing a rigorous and impartial review process. It is committed to presenting research articles with the highest quality production standards, ensuring maximum accessibility of top scientific findings. With its vibrant and innovative publication platform, Advanced Science seeks to revolutionize the dissemination and organization of scientific knowledge.