Theoretical investigation of the role of the organic cation in methylammonium lead iodide perovskite

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dc.authoridCELIK, VEYSEL/0000-0001-5020-8422
dc.contributor.authorCelik, Veysel
dc.date.accessioned2024-12-24T19:29:39Z
dc.date.available2024-12-24T19:29:39Z
dc.date.issued2023
dc.departmentSiirt Üniversitesi
dc.description.abstractThe hybrid halide perovskite CH3NH3PbI3 is easy to manufacture and inexpensive. Despite these, its efficiency as a solar cell is comparable to today's efficient solar cells. For these reasons, it is attracting a lot of attention today. However, the effects of the CH3NH3+ (MA) cation in the perovskite structure on the electronic and structural properties are still a matter of debate. Previous studies have generally focused on the rotation of the MA cation. In this study, from a different perspective, the effects of the movement of the MA cation along the C-N axis are investigated. With this method, the effects of the MA cation were examined in a more controlled way. In this study, density functional theory that accounts for van der Waals interactions was used in the calculations for the cases. According to the data obtained, H-I bonds are formed between the MA cation and the inorganic framework. Although these bonds are predominantly hydrogen bonds, they also have ionic bond characteristics. Within the structure, the H-I-bond length tends to be preserved, although the position of the MA changes. In this mechanism, the I ion plays an important role by moving away from its place in the Pb-I-Pb alignment. The position of the I ion determines the nature of the band-gap transition. Another effect is on the value of the band gap. Depending on the position of the I ion, the band gap may narrow by about 0.26 eV. The separation of the I ion from the Pb-I-Pb alignment by the effect of the MA cation breaks the inverse symmetry. According to the data obtained from this study, this mechanism in the band gap is due to the breaking of the inverse symmetry in the crystal structure.
dc.identifier.doi10.1140/epjb/s10051-023-00556-5
dc.identifier.issn1434-6028
dc.identifier.issn1434-6036
dc.identifier.issue7
dc.identifier.scopus2-s2.0-85165225428
dc.identifier.scopusqualityQ3
dc.identifier.urihttps://doi.org/10.1140/epjb/s10051-023-00556-5
dc.identifier.urihttps://hdl.handle.net/20.500.12604/7189
dc.identifier.volume96
dc.identifier.wosWOS:001032495400001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofEuropean Physical Journal B
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_20241222
dc.titleTheoretical investigation of the role of the organic cation in methylammonium lead iodide perovskite
dc.typeArticle

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