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  Selective Interfacial Excited-State Carrier Dynamics And Efficient Charge Separation in Borophene-based Heterostructures

Kang, Y., Yang, K., Fu, J., Wang, Z., Li, X., Lu, Z., et al. (2024). Selective Interfacial Excited-State Carrier Dynamics And Efficient Charge Separation in Borophene-based Heterostructures. Advanced Materials, 36(5): 2307591. doi:10.1002/adma.202307591.

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Item Permalink: https://hdl.handle.net/21.11116/0000-000D-C20D-A Version Permalink: https://hdl.handle.net/21.11116/0000-000E-571D-1
Genre: Journal Article

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 Creators:
Kang, Y.1, Author
Yang, K.1, Author
Fu, J.1, Author
Wang, Z.2, Author
Li, X.1, Author
Lu, Z.1, Author
Zhang, J.3, Author
Li, H.1, Author
Zhang, J.4, 5, Author           
Ma, W.1, Author
Affiliations:
1Ningxia Key Laboratory of Photovoltaic Materials, School of Materials and New Energy Ningxia University, ou_persistent22              
2Computer Network Information Center, Chinese Academy of Science, ou_persistent22              
3Max Born Institut für Nichtlineare Optik und Kurzzeitspektroskopie, ou_persistent22              
4Theory Group, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_2266715              
5Center for Free-Electron Laser Science, ou_persistent22              

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 Abstract: Borophene-based van der Waals heterostructures have demonstrated enormous potential in the realm of optoelectronic and photovoltaic devices, which has sparked a wide range of interest. However, a thorough understanding of the microscopic excited-state electronic dynamics at interfaces is lacking, which is essential for determining the macroscopic optoelectronic and photovoltaic performance of borophene-based devices. In this study, photoexcited carrier dynamics of β12, χ3, and α΄ borophene/MoS2 heterostructures are systematically studied based on time-domain nonadiabatic molecular dynamics simulations. Different Schottky contacts are found in borophene/semiconductor heterostructures. The interplay between Schottky barriers, electronic coupling, and the involvement of different phonon modes collectively contribute to the unique carrier dynamics in borophene-based heterostructures. The diverse borophene allotropes within the heterostructures exhibit distinct and selective carrier transfer behaviors on an ultrafast timescale: electrons tunnel into α΄ borophene with an ultrafast transfer rate (≈29 fs) in α΄/MoS2 heterostructures, whereas β12 borophene only allows holes to migrate with a lifetime of 176 fs. The feature enables efficient charge separation and offers promising avenues for applications in optoelectronic and photovoltaic devices. This study provides insight into the interfacial carrier dynamics in borophene-based heterostructures, which is helpful in further design of advanced 2D boron-based optoelectronic and photovoltaic devices.

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Language(s): eng - English
 Dates: 2023-09-122023-07-292023-12-042024-02-01
 Publication Status: Issued
 Pages: -
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 Table of Contents: -
 Rev. Type: Peer
 Identifiers: DOI: 10.1002/adma.202307591
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Project name : -
Grant ID : 886291
Funding program : Horizon 2020 (H2020)
Funding organization : European Commission (EC)
Project name : We acknowledge financial supports from the National Natural Science Foundation of China (grants 11704207), Natural Science Foundation of Ningxia (2023AAC05002), Project of Ningxia Key R&D Plan (2018BEE03014), West Light Foundation of The Chinese Academy of Sciences, the Youth Innovation Promotion Association CAS (2021167). J.Z. acknowledges funding received from the European Union Horizon 2020 research and innovation program under Marie Sklodowska-Curie Grant Agreement 886291 (PeSD-NeSL).
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Title: Advanced Materials
  Abbreviation : Adv. Mater.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 36 (5) Sequence Number: 2307591 Start / End Page: - Identifier: ISSN: 0935-9648
CoNE: https://pure.mpg.de/cone/journals/resource/954925570855