Ab initio study on the growth mechanism of graphene on metal
Bo-Yu Chen1*, Po-Han Lee1, Yin-Kou Wang2
1Affiliated Senior High School, National Taiwan Normal University, Taipei, Taiwan
2Center for General Education and Department of Physics, National Taiwan Normal University, Taipei, Taiwan
* Presenter:Bo-Yu Chen, email:matt930929@gmail.com
The electronic density of states and energy band structure of the single layer graphene growth on copper and nickel are studied by the method of density functional theory (DFT), in which the calculations are based on the full-potential projector augmented wave method and implemented in the Vienna Ab initio Simulation Package (VASP) code. The DOS results of mon-layer graphene on copper and nickel illustrate that the energy gap will be affected by the surface structure of contact metal and the thickness of metal. We also further explore the mechanism of graphene grown on copper and nickel metal.

Keywords: DFT, 2D material, Graphene