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Strong Edge Stress in Molecularly Thin Organic-Inorganic Hybrid Ruddlesden-Popper Perovskites and Modulations of Their Edge Electronic Properties
Kripalani, Devesh R.1; Cai, Yongqing2; Lou, Jun3; Zhou, Kun1,4
2022-01-25
Source PublicationACS Nano
ISSN1936-0851
Volume16Issue:1Pages:261-270
Abstract

Organic-inorganic hybrid Ruddlesden-Popper perovskites (HRPPs) have gained much attention for optoelectronic applications due to their high moisture resistance, good processability under ambient conditions, and long functional lifetimes. Recent success in isolating molecularly thin hybrid perovskite nanosheets and their intriguing edge phenomena have raised the need for understanding the role of edges and the properties that dictate their fundamental behaviors. In this work, we perform a prototypical study on the edge effects in ultrathin hybrid perovskites by considering monolayer (BA)2PbI4 as a representative system. On the basis of first-principles simulations of nanoribbon models, we show that in addition to significant distortions of the octahedra network at the edges, strong edge stresses are also present in the material. Structural instabilities that arise from the edge stress could drive the relaxation process and dominate the morphological response of edges in practice. A clear downward shift of the bands at the narrower ribbons, as indicative of the edge effect, facilitates the separation of photoexcited carriers (electrons move toward the edge and holes move toward the interior part of the nanosheet). Moreover, the desorption energy of the organic molecule can also be much lower at the free edges, making it easier for functionalization and/or substitution events to take place. The findings reported in this work elucidate the underlying mechanisms responsible for edge states in HRPPs and will be important in guiding the rational design and development of high-performance layer-edge devices.

Keyword2d Materials Density Functional Theory Edge Stress Electronic Properties Organic-inorganic Hybrid Perovskites Point Defects Ruddlesden-popper Phase
DOI10.1021/acsnano.1c06158
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaScience & Technology - Other Topics ; Materials Science ; Chemistry
WOS SubjectChemistry, Multidisciplinary ; Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary
WOS IDWOS:000740444700001
PublisherAMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036
Scopus ID2-s2.0-85122661038
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Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorCai, Yongqing; Zhou, Kun
Affiliation1.School of Mechanical and Aerospace Engineering, Nanyang Technological University, Singapore, 50 Nanyang Avenue, 639798, Singapore
2.Joint Key Laboratory of the Ministry of Education, Institute of Applied Physics and Materials Engineering, University of Macau, Taipa, Avenida da Universidade, 999078, Macao
3.Department of Materials Science and NanoEngineering, Rice University, Houston, 77005, United States
4.Environmental Process Modelling Centre, Nanyang Environment and Water Research Institute, Nanyang Technological University, Singapore, 1 Cleantech Loop, 637141, Singapore
Corresponding Author AffilicationINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Recommended Citation
GB/T 7714
Kripalani, Devesh R.,Cai, Yongqing,Lou, Jun,et al. Strong Edge Stress in Molecularly Thin Organic-Inorganic Hybrid Ruddlesden-Popper Perovskites and Modulations of Their Edge Electronic Properties[J]. ACS Nano, 2022, 16(1), 261-270.
APA Kripalani, Devesh R.., Cai, Yongqing., Lou, Jun., & Zhou, Kun (2022). Strong Edge Stress in Molecularly Thin Organic-Inorganic Hybrid Ruddlesden-Popper Perovskites and Modulations of Their Edge Electronic Properties. ACS Nano, 16(1), 261-270.
MLA Kripalani, Devesh R.,et al."Strong Edge Stress in Molecularly Thin Organic-Inorganic Hybrid Ruddlesden-Popper Perovskites and Modulations of Their Edge Electronic Properties".ACS Nano 16.1(2022):261-270.
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