Temperature-dependent electronic ground state charge transfer in van der Waals heterostructures

Title
Temperature-dependent electronic ground state charge transfer in van der Waals heterostructures
Authors
박수형Haiyuan WangThorsten SchultzDongguen ShinRuslan OvsyannikovMarios ZachariasDmitrii MaksimovMatthias MeissnerYuri HasegawaTakuma YamaguchiSatoshi KeraAreej AljarbMariam HakamiLain-Jong LiVincent TungPatrick AmsalemMariana RossiNorbert Koch
Keywords
van der Waals Heterostructur; PES
Issue Date
2021-05
Publisher
Advanced materials
Citation
VOL 온라인게재, 2008677
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.
URI
http://pubs.kist.re.kr/handle/201004/73407
ISSN
0935-9648
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KIST Publication > Article
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