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Band alignment engineering of 2D/3D halide perovskite lateral heterostructures
Feng, Mengjia1; Kong, Lingkun1; Chen, Jinlian1; Ma, Huifang1; Zha, Chenyang2; Zhang, Linghai1
2024-07
Source PublicationJournal of Chemical Physics
ISSN0021-9606
Volume161Issue:2Pages:024703
Abstract

Two-dimensional (2D)/three-dimensional (3D) halide perovskite heterostructures have been extensively studied for their ability to combine the outstanding long-term stability of 2D perovskites with the superb optoelectronic properties of 3D perovskites. While current studies mostly focus on vertically stacked 2D/3D perovskite heterostructures, a theoretical understanding regarding the optoelectronic properties of 2D/3D perovskite lateral heterostructures is still lacking. Herein, we construct a series of 2D/3D perovskite lateral heterostructures to study their optoelectronic properties and interfacial charge transfer using density functional theory (DFT) calculations. We find that the band alignments of 2D/3D heterostructures can be regulated by varying the quantum-well thickness of 2D perovskites. Moreover, decreasing the 2D component ratio in 2D/3D heterostructures can be favorable to form type-I band alignment, whereas a large component ratio of 2D perovskites tends to form type-II band alignment. We can improve the amount of charge transfer at the 2D/3D perovskite interfaces and the light absorption of 2D perovskites by increasing quantum-well thickness. These present findings can provide a clear designing principle for achieving 3D/2D perovskite lateral heterostructures with tunable optoelectronic properties.

KeywordDensity Functional Theory Electronic Band Structure Heterostructures Quantum Wells Optoelectronic Properties Atomic Structure Optical Absorption Perovskites Charge Transfer
DOI10.1063/5.0214887
URLView the original
Indexed BySCIE
Language英語English
WOS Research AreaChemistry ; Physics
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS IDWOS:001268792100010
PublisherAIP Publishing, 1305 WALT WHITMAN RD, STE 300, MELVILLE, NY 11747-4501
Scopus ID2-s2.0-85198593256
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Citation statistics
Document TypeJournal article
CollectionINSTITUTE OF APPLIED PHYSICS AND MATERIALS ENGINEERING
Corresponding AuthorMa, Huifang; Zhang, Linghai
Affiliation1.School of Flexible Electronics (Future Technologies), Institute of Advanced Materials (IAM), Nanjing Tech University, Nanjing, 211816, China
2.Institute of Applied Physics and Materials Engineering, Zhuhai UM Science & Technology Research Institute, University of Macau, Taipa, 999078, Macao
Recommended Citation
GB/T 7714
Feng, Mengjia,Kong, Lingkun,Chen, Jinlian,et al. Band alignment engineering of 2D/3D halide perovskite lateral heterostructures[J]. Journal of Chemical Physics, 2024, 161(2), 024703.
APA Feng, Mengjia., Kong, Lingkun., Chen, Jinlian., Ma, Huifang., Zha, Chenyang., & Zhang, Linghai (2024). Band alignment engineering of 2D/3D halide perovskite lateral heterostructures. Journal of Chemical Physics, 161(2), 024703.
MLA Feng, Mengjia,et al."Band alignment engineering of 2D/3D halide perovskite lateral heterostructures".Journal of Chemical Physics 161.2(2024):024703.
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