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Effects of Carbide Formation in Graphene Growth
Zhun-zhun Wang,Qi-quan Luo,Wen-hua Zhang,Zhen-yu Li*
Author NameAffiliationE-mail
Zhun-zhun Wang Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China  
Qi-quan Luo Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China  
Wen-hua Zhang Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China  
Zhen-yu Li* Hefei National Laboratory for Physical Sciences at the Microscale, University of Science and Technology of China, Hefei 230026, China zyli@ustc.edu.cn 
Abstract:
Besides carbon solubility, the carbide formation possibility is another important factor to differentiate various substrate materials in graphene growth. A recent experiment indicates that the formation of transition metal carbides (TMCs) can suppress carbon precipitation. In this study, Mo2C, a representative of TMCs, is used to study the effects of carbide formation in graphene growth from first principles. Carbon diffusion in Mo2C bulk turns out to be very difficult and it becomes much easier on the Mo2C(001) surface. Therefore, carbon precipitation suppression and graphene growth can be realized simultaneously. A direction depended diffusion behavior is observed on the Mo2C(101) surface, which makes it less favorable for graphene growth compared to the (001) surface.
Key words:  Molybdenum carbide, Diffusion, Density functional theory
FundProject:
碳化物形成对石墨烯生长的影响
王准准,罗其全,张文华,李震宇*
摘要:
选取了一个典型的金属碳化物体系Mo2C对其形成在石墨烯生长中的作用进行了基于第一性原理的理论研究. 碳在Mo2C体相中扩散十分困难,而在Mo2C(001)表面则变得比较容易. 因此抑制碳析出和表面石墨烯生长可以同时实现. 在Mo2C(101)表面碳扩散的难易程度依赖于扩散方向. 相对于(001)表面,(101) 表面不利于石墨烯生长.
关键词:  碳化钼,扩散,密度泛函理论
DOI:10.1063/1674-0068/28/cjcp1410170
分类号: