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

作　　者：Hao Peng Xin Jin Yang Song Shixuan Du 彭浩;金鑫;宋洋;杜世萱(Institute of Physics,and University of Chinese Academy of Sciences,Chinese Academy of Sciences,Beijing 100190,China;CAS Center for Excellence in Topological Quantum Computation,University of Chinese Academy of Sciences,Beijing 100190,China;Beijing National Center for Condensed Matter Physics,Beijing 100190,China;Songshan Lake Materials Laboratory,Dongguan 523808,China)

机构地区：[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

出　　处：《Chinese Physics B》2022年第10期473-477,共5页中国物理B（英文版）

基　　金：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);the Fundamental Research Funds for the Central Universities,China。

摘　　要：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.

关 键 词：first principles calculation INTERCALATION GRAPHENE HAFNIUM 

分 类 号：TQ134.13[化学工程—无机化工] TQ127.11[理学—凝聚态物理] O469[理学—电子物理学]