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Chin. Phys. B, 2022, Vol. 31(10): 106801    DOI: 10.1088/1674-1056/ac6941

First principles study of hafnium intercalation between graphene and Ir(111) substrate

Hao Peng(彭浩)1, Xin Jin(金鑫)1, Yang Song(宋洋)1, and Shixuan Du(杜世萱)1,2,3,4,†
1. Institute of Physics, and University of Chinese Academy of Sciences, Chinese Academy of Sciences, Beijing 100190, China;
2. CAS Center for Excellence in Topological Quantum Computation, University of Chinese Academy of Sciences, Beijing 100190, China;
3. Beijing National Center for Condensed Matter Physics, Beijing 100190, China;
4. Songshan Lake Materials Laboratory, Dongguan 523808, China
Abstract  The intercalation of heteroatoms between graphene and metal substrates is a promising method for integrating epitaxial graphene with functional materials. Various elements and their oxides have been successfully intercalated into graphene/metal interfaces to form graphene-based heterostructures, showing potential applications in electronic devices. Here we theoretically investigate the hafnium intercalation between graphene and Ir(111). It is found that the penetration barrier of Hf atom is significantly large due to its large atomic radius, which suggests that hafnium intercalation should be carried out with low deposition doses of Hf atoms and high annealing temperatures. Our results show the different intercalation behaviors of a large-size atom and provide guidance for the integration of graphene and hafnium oxide in device applications.
Keywords:  first principles calculation      intercalation      graphene      hafnium  
Received:  25 February 2022      Revised:  07 April 2022      Accepted manuscript online: 
PACS:  68.43.Bc (Ab initio calculations of adsorbate structure and reactions)  
  81.05.ue (Graphene)  
  68.35.Fx (Diffusion; interface formation)  
Fund: Project supported by the National Natural Science Foundation of China (Grant No. 61888102), the Strategic Priority Research Program of the Chinese Academy of Sciences (Grant No. XDB30000000), and the Fundamental Research Funds for the Central Universities, China.
Corresponding Authors:  Shixuan Du     E-mail:

Cite this article: 

Hao Peng(彭浩), Xin Jin(金鑫), Yang Song(宋洋), and Shixuan Du(杜世萱) First principles study of hafnium intercalation between graphene and Ir(111) substrate 2022 Chin. Phys. B 31 106801

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