Allison Nicole Arber, Vikram, Felix C. Mocanu, M. Saiful Islam
{"title":"Ion Migration and Dopant Effects in the Gamma-CsPbI3 Perovskite Photovoltaic Material: Atomistic Insights through Ab Initio and Machine Learning Methods","authors":"Allison Nicole Arber, Vikram, Felix C. Mocanu, M. Saiful Islam","doi":"10.1021/acs.chemmater.5c00503","DOIUrl":"https://doi.org/10.1021/acs.chemmater.5c00503","url":null,"abstract":"Inorganic halide perovskites such as CsPbI<sub>3</sub> are attracting increasing attention for solar cell and optoelectronic applications. Ion migration is known to be an important factor in perovskite behavior, but the impact of cation dopants on iodide diffusion in the room-temperature orthorhombic γ-CsPbI<sub>3</sub> is not fully understood, especially at the atomic level. Here, we investigate the effect on iodide migration of incorporating different cations (including Sn<sup>2+</sup>, Ba<sup>2+</sup>, and Cu<sup>2+</sup>) into γ-CsPbI<sub>3</sub>, focusing on maintaining an inorganic phase rather than doping with molecular organic ions. Through a combination of <i>ab initio</i> and machine learning (ML) techniques, our results show that the simulated structure, band gap, and ion migration energies are in good agreement with experimental data. We find that partial Pb-site substitution does not have a major suppressing effect on iodide ion transport, which is important for guiding future doping work. An ML interatomic potential model was derived for large-scale simulations (∼80 ns) of the pristine and Sn-doped materials, which reveal iodide diffusion paths along the Pb–I octahedral edges with no correlated cation motion. Structural analysis indicates an ordered cation sublattice but disorder in the anion sublattice, indicative of high iodide ion mobility similar to fast-ion conductors.","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":"36 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144260682","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Andrey A. Shults, Alexandra C. Koziel, Joshua D. Caldwell, Janet E. Macdonald
{"title":"Decomposition of Selenourea in Various Solvents: Red versus Gray Selenium in the Synthesis of Iron Selenide Nanoparticles","authors":"Andrey A. Shults, Alexandra C. Koziel, Joshua D. Caldwell, Janet E. Macdonald","doi":"10.1021/acs.chemmater.4c03430","DOIUrl":"https://doi.org/10.1021/acs.chemmater.4c03430","url":null,"abstract":"Selenourea is a useful reagent for the synthesis of metal chalcogenides. Its low decomposition temperature allows it to bypass the usual harsh conditions used in nanoparticle synthesis. Here, we show that selenourea decomposes differently based on its chemical environment, a phenomenon that can be used for the phase control of iron selenide nanoparticles. Two solvents (oleylamine and oleic acid) were tested for their interactions with selenourea to control the phase of iron selenides as they are ubiquitous in nanocrystal synthesis. It was found that in the presence of oleylamine, selenourea decomposes into red selenium resulting in the formation of Fe<sub>7</sub>Se<sub>8</sub>. When combined with oleic acid, selenourea decomposes into gray selenium, resulting in the formation of FeSe<sub>2</sub>. In this report, allotropes have been identified as phase-determining intermediates in nanocrystal synthesis.","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":"88 1","pages":""},"PeriodicalIF":8.6,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144252804","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Manikanta Makala, Zhuang Xu, Shamil Saiev, Xiaojuan Ni, Sina Sabury, Veaceslav Coropceanu, Jean-Luc Brédas, Ying Diao, John R. Reynolds, Oana D. Jurchescu and Anna M. Österholm*,
{"title":"","authors":"Manikanta Makala, Zhuang Xu, Shamil Saiev, Xiaojuan Ni, Sina Sabury, Veaceslav Coropceanu, Jean-Luc Brédas, Ying Diao, John R. Reynolds, Oana D. Jurchescu and Anna M. Österholm*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":"37 11","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":7.2,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.chemmater.5c00631","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144418286","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Benjamin C. Jean, Yi Ren, Ian Slagle, Ryan P. Lively, Faisal M. Alamgir and Mark D. Losego*,
{"title":"","authors":"Benjamin C. Jean, Yi Ren, Ian Slagle, Ryan P. Lively, Faisal M. Alamgir and Mark D. Losego*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":"37 11","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":7.2,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.chemmater.4c03453","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144421837","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Zhilin Liang, Otavio Marques, Oscar Ariel Paredes Mellone, Sikhumbuzo M. Masina, Chi L. Cao, Dimosthenis Sokaras, Johanna Nelson Weker and Kevin H. Stone*,
{"title":"","authors":"Zhilin Liang, Otavio Marques, Oscar Ariel Paredes Mellone, Sikhumbuzo M. Masina, Chi L. Cao, Dimosthenis Sokaras, Johanna Nelson Weker and Kevin H. Stone*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":"37 11","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":7.2,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.chemmater.4c03071","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144421846","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Camino Martín-Sánchez*, Khadijetou Ahmed Ethmane, Abolfazl Ziarati, Daniele Rosa-Gastaldo, Michal Swierczewski, Arnulf Rosspeintner and Thomas Bürgi*,
{"title":"","authors":"Camino Martín-Sánchez*, Khadijetou Ahmed Ethmane, Abolfazl Ziarati, Daniele Rosa-Gastaldo, Michal Swierczewski, Arnulf Rosspeintner and Thomas Bürgi*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":"37 11","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":7.2,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.chemmater.5c00755","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144421842","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Rachel Lifer, Nathan Rafisiman, Saar Shaek, Arghyadeep Basu, Yaron Kauffmann, Nicholas G. Pavlopoulos, Ivano E. Castelli, Lev Chuntonov and Yehonadav Bekenstein*,
{"title":"","authors":"Rachel Lifer, Nathan Rafisiman, Saar Shaek, Arghyadeep Basu, Yaron Kauffmann, Nicholas G. Pavlopoulos, Ivano E. Castelli, Lev Chuntonov and Yehonadav Bekenstein*, ","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":33,"journal":{"name":"Chemistry of Materials","volume":"37 11","pages":"XXX-XXX XXX-XXX"},"PeriodicalIF":7.2,"publicationDate":"2025-06-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.acs.org/doi/pdf/10.1021/acs.chemmater.5c00803","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144354011","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":2,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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