| CONDENSED MATTER: ELECTRONIC STRUCTURE, ELECTRICAL, MAGNETIC, AND OPTICAL PROPERTIES |
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Perovskite Termination-Dependent Charge Transport Behaviors of the CsPbI$_{3}$/Black Phosphorus van der Waals Heterostructure |
| Yong-Hua Cao1,2,3, Jin-Tao Bai1,2, and Hong-Jian Feng1* |
1School of Physics, Northwest University, Xi'an 710127, China
2Institute of Photonics & Photon-Technology, Northwest University, Xi'an 710127, China
3School of Mechanical and Electrical Engineering, Henan Institute of Science and Technology, Xinxiang 453003, China
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| Cite this article: |
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Yong-Hua Cao, Jin-Tao Bai, and Hong-Jian Feng 2020 Chin. Phys. Lett. 37 107301 |
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Abstract Fundamental understanding of interfacial charge behaviors is of great significance for the optoelectronic and photovoltaic applications. However, the crucial roles of perovskite terminations in charge transport processes have not been completely clear. We investigate the charge transfer behaviors of the CsPbI$_{3}$/black phosphorus (BP) van der Waals heterostructure by using the density functional theory calculations with a self-energy correction. The calculations at the atomic level demonstrate the type-II band alignments of the CsPbI$_{3}$/BP heterostructure, which make electrons transfer from the perovskite side to monolayer BP. Moreover, the stronger interaction and narrower physical separation of the interfaces can lead to higher charge tunneling probabilities in the CsPbI$_{3}$/BP heterostructure. Due to different electron affinities, the PbI$_{2}$-terminated perovskite slab tends to collect electrons from the adjacent materials, whereas the CsI-termination prefers to inject electrons into transport materials. In addition, the interface coupling effect enhances the visible-light-region absorption of the CsPbI$_{3}$/BP heterostructure. This study highlights the importance of the perovskite termination in the charge transport processes and provides theoretical guidelines to develop high-performance photovoltaic and optoelectronic devices.
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Received: 25 June 2020
Published: 29 September 2020
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| PACS: |
73.20.At
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(Surface states, band structure, electron density of states)
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73.40.-c
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(Electronic transport in interface structures)
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88.40.H-
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(Solar cells (photovoltaics))
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| Fund: Supported by the National Natural Science Foundation of China (Grant Nos. 51972266, 51672214, 11304248, and 11247230), the Natural Science Basic Research Plan in Shaanxi Province of China (Grant No. 2014JM1014), the Scientific Research Program Funded by Shaanxi Provincial Education Department (Grant No. 2013JK0624), the Fund Program for the Scientific Activities of Selected Returned Overseas Professionals in Shaanxi Province of China, and the Youth Bai-Ren Project in Shaanxi Province of China. |
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