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  Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures

Park, S., Wang, H., Schultz, T., Shin, D., Ovsyannikov, R., Zacharias, M., et al. (2021). Temperature-Dependent Electronic Ground-State Charge Transfer in van der Waals Heterostructures. Advanced Materials, 33(29): 2008677. doi:10.1002/adma.202008677.

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adma202008677-sup-0001-suppmat.pdf (Supplementary material), 4MB
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© The Authors. Advanced Materials published by Wiley-VCH GmbH.

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https://dx.doi.org/10.1002/adma.202008677 (Publisher version)
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https://arxiv.org/abs/2103.07962 (Preprint)
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 Creators:
Park, S.1, Author
Wang, H.2, 3, Author
Schultz, T.4, 5, Author
Shin, D.4, Author
Ovsyannikov, R.5, Author
Zacharias, M.2, 6, Author
Maksimov, D.2, 7, Author              
Meissner, M.8, Author
Hasegawa, Y.8, Author
Yamaguchi, T.8, Author
Kera, S.8, Author
Aljarb, A.9, Author
Hakami, M.9, Author
Li, L.-J.9, 10, Author
Tung, V.9, Author
Amsalem, P.4, Author
Rossi, M.2, 7, Author              
Koch, N.4, 5, Author
Affiliations:
1Advanced Analysis Center, Korea Institute of Science and Technology (KIST), ou_persistent22              
2Fritz Haber Institute of the Max Planck Society, ou_persistent22              
3Chaire de Simulation à l’Echelle Atomique (CSEA), Ecole Polytechnique Fédérale de Lausanne (EPFL), ou_persistent22              
4Humboldt-Universität zu Berlin, Institut für Physik and IRIS Adlershof, ou_persistent22              
5Helmholtz-Zentrum für Materialien und Energie GmbH, ou_persistent22              
6Department of Mechanical and Materials Science Engineering, Cyprus University of Technology, ou_persistent22              
7Simulations from Ab Initio Approaches, Theory Department, Max Planck Institute for the Structure and Dynamics of Matter, Max Planck Society, ou_3185035              
8Institute for Molecular Science, Okazaki, ou_persistent22              
9Physical Sciences and Engineering, King Abdullah University of Science and Technology, ou_persistent22              
10Department of Mechanical Engineering, The University of Hong Kong, ou_persistent22              

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Free keywords: 2D semiconductors, charge transfer, electron–phonon coupling, molecular dopants, MoS2, photoelectron spectroscopy
 Abstract: Electronic charge rearrangement between components of a heterostructure is the fundamental principle to reach the electronic ground state. It is acknowledged that the density of state distribution of the components governs the amount of charge transfer, but a notable dependence on temperature is not yet considered, particularly for weakly interacting systems. Here, it is experimentally observed that the amount of ground-state charge transfer in a van der Waals heterostructure formed by monolayer MoS2 sandwiched between graphite and a molecular electron acceptor layer increases by a factor of 3 when going from 7 K to room temperature. State-of-the-art electronic structure calculations of the full heterostructure that accounts for nuclear thermal fluctuations reveal intracomponent electron–phonon coupling and intercomponent electronic coupling as the key factors determining the amount of charge transfer. This conclusion is rationalized by a model applicable to multicomponent van der Waals heterostructures.

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Language(s): eng - English
 Dates: 2021-04-032020-12-232021-05-252021-07-22
 Publication Status: Published in print
 Pages: -
 Publishing info: -
 Table of Contents: -
 Rev. Type: Peer
 Identifiers: arXiv: 2103.07962
DOI: 10.1002/adma.202008677
 Degree: -

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Title: Advanced Materials
  Other : Adv. Mater.
Source Genre: Journal
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Publ. Info: Weinheim : Wiley-VCH
Pages: - Volume / Issue: 33 (29) Sequence Number: 2008677 Start / End Page: - Identifier: ISSN: 0935-9648
CoNE: https://pure.mpg.de/cone/journals/resource/954925570855