Open this publication in new window or tab >>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)
Opponent
Supervisors
2022-04-062022-03-152022-03-25Bibliographically approved