{"title":"Enhanced Phase Stability and Reduced Bandgap for CsPbI3 Perovskite through Bi3+ and Cl– Co-Doping","authors":"Jiajia Zhang","doi":"10.1134/s0036024424701279","DOIUrl":null,"url":null,"abstract":"<h3 data-test=\"abstract-sub-heading\">Abstract</h3><p>All-inorganic perovskite CsPbI<sub>3</sub> is emerging as a thermally more stable alternative to organic-inorganic hybrid perovskites. However, CsPbI<sub>3</sub> perovskite suffers from poor phase stability at ambient temperature, and its bandgap is a bit too large as light-harvesting materials in both single-junction and perovskite-on-silicon tandem solar cells. In this study, we propose an electrically neutral co-doping strategy that equimolar Bi<sup>3+</sup> (occupying the Pb site) and Cl<sup>–</sup> (occupying the interstitial site) are incorporated into CsPbI<sub>3</sub>. Unlike the individual Bi<sup>3+</sup> or Cl<sup>–</sup> doping, the neutral co-doping can avoid stimulating the formation of the detrimental native defects. Our first-principles calculations suggest that the co-doped systems are stable at ambient temperature and possess narrower bandgaps compared with the undoped CsPbI<sub>3</sub>. Moreover, the electron and hole states are spatially separated in these multiple-ion compounds.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":null,"pages":null},"PeriodicalIF":0.7000,"publicationDate":"2024-09-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":null,"platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Journal of Physical Chemistry A","FirstCategoryId":"92","ListUrlMain":"https://doi.org/10.1134/s0036024424701279","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
引用次数: 0
Abstract
All-inorganic perovskite CsPbI3 is emerging as a thermally more stable alternative to organic-inorganic hybrid perovskites. However, CsPbI3 perovskite suffers from poor phase stability at ambient temperature, and its bandgap is a bit too large as light-harvesting materials in both single-junction and perovskite-on-silicon tandem solar cells. In this study, we propose an electrically neutral co-doping strategy that equimolar Bi3+ (occupying the Pb site) and Cl– (occupying the interstitial site) are incorporated into CsPbI3. Unlike the individual Bi3+ or Cl– doping, the neutral co-doping can avoid stimulating the formation of the detrimental native defects. Our first-principles calculations suggest that the co-doped systems are stable at ambient temperature and possess narrower bandgaps compared with the undoped CsPbI3. Moreover, the electron and hole states are spatially separated in these multiple-ion compounds.
期刊介绍：
Russian Journal of Physical Chemistry A. Focus on Chemistry (Zhurnal Fizicheskoi Khimii), founded in 1930, offers a comprehensive review of theoretical and experimental research from the Russian Academy of Sciences, leading research and academic centers from Russia and from all over the world.
Articles are devoted to chemical thermodynamics and thermochemistry, biophysical chemistry, photochemistry and magnetochemistry, materials structure, quantum chemistry, physical chemistry of nanomaterials and solutions, surface phenomena and adsorption, and methods and techniques of physicochemical studies.
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