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Mixed-Halide Double Perovskite Cs2AgBiX6 (X=Br, I) with Tunable Optical Properties via Anion Exchange
Stockholm University, Faculty of Science, Department of Physics.
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2021 (English)In: ChemSusChem, ISSN 1864-5631, E-ISSN 1864-564X, Vol. 14, no 20, p. 4507-4515Article in journal (Refereed) Published
Abstract [en]

Lead-free double perovskites, A2M+M′3+X6, are considered as promising alternatives to lead-halide perovskites, in optoelectronics applications. Although iodide (I) and bromide (Br) mixing is a versatile tool for bandgap tuning in lead perovskites, similar mixed I/Br double perovskite films have not been reported in double perovskites, which may be due to the large activation energy for ion migration. In this work, mixed Br/I double perovskites were realized utilizing an anion exchange method starting from Cs2AgBiBr6 solid thin-films with large grain-size. The optical and structural properties were studied experimentally and theoretically. Importantly, the halide exchange mechanism was investigated. Hydroiodic acid was the key factor to facilitate the halide exchange reaction, through a dissolution–recrystallization process. In addition, the common organic iodide salts could successfully perform halide-exchange while retaining high mixed-halide phase stability and strong light absorption capability.

Place, publisher, year, edition, pages
2021. Vol. 14, no 20, p. 4507-4515
Keywords [en]
bandgap engineering, density functional calculations, ion exchange, lead-free double perovskites, solar cells, Green & Sustainable Science & Technology
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:su:diva-197305DOI: 10.1002/cssc.202101146ISI: 000692035800001PubMedID: 34369665OAI: oai:DiVA.org:su-197305DiVA, id: diva2:1599352
Available from: 2021-09-30 Created: 2021-09-30 Last updated: 2022-03-15Bibliographically approved
In thesis
1. In pursuit of next generation photovoltaics: An electronic structure study of emerging solar cell materials
Open this publication in new window or tab >>In pursuit of next generation photovoltaics: An electronic structure study of emerging solar cell materials
2022 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

The development of a new generation of photovoltaic technologies is an important task in order to increase the production of clean energy. Perovskite solar cells, with an exceptionally rapid development over the last decade, have transformed into perhaps the most promising candidate to provide a low-cost alternative to conventional cells. While having excellent efficiency, the most successful category of photovoltaic perovskites, the class of hybrid lead-halide perovskites, suffers from poor stability in ambient conditions and gives rise to potential health concerns due to lead toxicity. Because of these issues, studies yielding a better understanding of lead-based perovskites and investigations of new, lead-free materials are likely meaningful steps towards better and more competitive solar cells. This thesis contains studies about established lead-based perovskites, CH3NH3PbI3 and CH(NH2)2PbI3, as well as the lead-free alternatives AgBi2I7 and Cs2AgBiI6. The main method employed is electronic structure calculations through density functional theory under periodic boundary conditions including band structure calculations and projected density of states. A particular focus is given to systems with mixed anion and related effects on the electronic structure.

Place, publisher, year, edition, pages
Stockholm: Department of Physics, Stockholm University, 2022. p. 74
Keywords
Solar cells, computational physics, density functional theory, electronic structure, molecular dynamics, Solceller, beräkningsfysik, täthetsfunktionalteori, elektronstruktur, molekyldynamik
National Category
Atom and Molecular Physics and Optics
Research subject
Theoretical Physics
Identifiers
urn:nbn:se:su:diva-202839 (URN)978-91-7911-818-1 (ISBN)978-91-7911-819-8 (ISBN)
Public defence
2022-04-29, room FB42, AlbaNova universitetscentrum, Roslagstullsbacken 21, Stockholm, 10:00 (Swedish)
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Supervisors
Available from: 2022-04-06 Created: 2022-03-15 Last updated: 2022-03-25Bibliographically approved

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Erbing, AxelKamal, ChinnathambiOdelius, Michael

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