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  6. Ab initio study of highly tunable charge transfer in β-RuCl3/graphene heterostructures
 
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Title(s)
TitleLanguage
Ab initio study of highly tunable charge transfer in β-RuCl3/graphene heterostructures
en
 
Author(s)
NameORCIDGNDAffiliation
Razpopov, Aleksandar orcid-logo
0009-0009-6935-3297
Theoretical Physics 
 
Project(s)
TRR 288: Elastic Tuning and Response of Electronic Quantum Phases of Matter 
 
Faculty
13 Physics
 
DFG-Subject
307-02 Theoretical Condensed Matter Physics
 
Date Issued
25 June 2024
 
Publisher(s)
Goethe-Universität Frankfurt
 
Handle
https://gude.uni-frankfurt.de/handle/gude/370
 
DOI
10.25716/gude.1vjx-3key
 

Type(s) of data
Dataset
 
Language(s)
en
 
Subject Keyword(s)
  • DFT

  • ab initio

  • electronic properties...

  • heterostructures

  • charge transfer

  • graphene

 
Abstract(s)
AbstractLanguage
Heterostructures of graphene in proximity to magnetic insulators open the possibility to investigate exotic states emerging from the interplay of magnetism, strain and charge transfer between the layers. Recent reports on the growth of self-integrated atomic wires of $\beta$-RuCl$_3$ on graphite suggest these materials as versatile candidates to investigate these effects. Here we present detailed first principles calculations on the charge transfer and electronic
structure of $\beta$-RuCl$_3$/graphene heterostructures and provide a comparison with the work function analysis of the related honeycomb family members $\alpha$-RuX$_3$ (X = Cl,Br,I). We find that proximity of the two layers leads to a hole-doped graphene and electron-doped RuX$_3$ in all cases,
which is sensitively dependent on the distance between the two layers. Furthermore, strain effects due to lattice mismatch control the magnetization which itself has a strong effect on the charge transfer.
Charge accumulation in $\beta$-RuCl$_3$ strongly drops away from the chain making such heterostructures suitable candidates for sharp interfacial junctions in graphene-based devices.
en
 
Description(s)
DescriptionLanguage
All input files required to run the calculations are included. Some of the small size output files are also included. For detailed information check the README.
en
 

License
Creative Commons Attribution 4.0 International (CC BY 4.0) cclicense-logocclicense-logo
 

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33
Acquisition Date
Jun 3, 2025
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