Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/11413
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dc.contributor.authorGao, Qiang-
dc.contributor.authorŞahin, Hasan-
dc.contributor.authorKang, Jun-
dc.contributor.authorWei, Su-Huai-
dc.date.accessioned2021-11-06T09:48:30Z-
dc.date.available2021-11-06T09:48:30Z-
dc.date.issued2021-
dc.identifier.issn2469-9950-
dc.identifier.issn2469-9969-
dc.identifier.urihttps://doi.org/10.1103/PhysRevB.104.064204-
dc.identifier.urihttps://hdl.handle.net/11147/11413-
dc.description.abstractThe origin of the pronounced and composition-dependent band-gap bowing in Sn/Pb mixed perovskite alloys has been under debate for a long time. Previous studies reported conflicting results on whether the chemical or structural effect is the dominant mechanism. In this paper, the band-gap bowing effect and its possible origins in recently synthesized two-dimensional (2D) Cs2PbxSn1-xI2Cl2 alloys are investigated from first-principles calculations. In agreement with experiments, a large and composition-dependent bowing coefficient is observed. By analyzing the contribution from volume deformation, charge exchange, structural relaxation, and short-range order, it is found that the dominant mechanism causing the anomalous gap bowing is the structural relaxation-induced wave-function localization, forming isovalent-defect-like states, despite the negligible octahedral distortion and small lattice mismatch between the two end compounds. This is understood by the s-p repulsion-induced strong antibonding character of the valence-band maximum which leads to a large deformation potential, thus even a small atomic displacement can result in a large shift of the energy level. These results thus highlight the critical role of strong deformation potential and structural relaxation effect in unusual band evolution of 2D Sn/Pb perovskite alloys, and can be helpful to the modulation of their band gap for optoelectronic applications.en_US
dc.description.sponsorshipThis work was supported by NSFC (Grants No. 12074029, No. 11991060, No. 11634003, No. 12088101, and No. U1930402) and the Key Research and Development Program of Beijing (Grant No. Z181100005118003). Computational resources were provided by Tianhe2-JK at Beijing Computational Science Research Center.en_US
dc.language.isoenen_US
dc.publisherAmerican Physical Societyen_US
dc.relation.ispartofPhysical Review Ben_US
dc.rightsinfo:eu-repo/semantics/closedAccessen_US
dc.subjectAlloysen_US
dc.titleOrigin of anomalous band-gap bowing in two-dimensional tin-lead mixed perovskite alloysen_US
dc.typeArticleen_US
dc.authorid0000-0002-6189-6707-
dc.institutionauthorŞahin, Hasan-
dc.departmentİzmir Institute of Technology. Photonicsen_US
dc.identifier.volume104en_US
dc.identifier.issue6en_US
dc.identifier.wosWOS:000686910000001en_US
dc.identifier.scopus2-s2.0-85113784279en_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.identifier.doi10.1103/PhysRevB.104.064204-
dc.authorwosidSahin, Hasan/C-6267-2016-
dc.identifier.wosqualityQ2-
dc.identifier.scopusqualityQ1-
item.languageiso639-1en-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.cerifentitytypePublications-
item.grantfulltextopen-
item.fulltextWith Fulltext-
item.openairetypeArticle-
crisitem.author.dept04.04. Department of Photonics-
Appears in Collections:Photonics / Fotonik
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection
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