Preferred orientation at the Al/graphene interface: First-principles calculations and experimental observation

Orientation relationship at the Al/graphene interface was investigated through first-principles calculations and high-resolution transmission electron microscope (HRTEM). Calculations revealed the preferred orientation of Al(211)/graphene(0001) for the first time. Interface energy of Al(211)/graphene(0001) was much lower than that of published Al(111)/graphene(0001), Al(110)/graphene(0001) and Al(100)/graphene(0001), which was confirmed by HRTEM observation on the orientation of graphene(0001)//Al(21̅1). Further calculations revealed that interplanar spacing of Al slabs increased in Al(211)/graphene(0001) and calculation angle between graphene and Al slabs was in excellent agreement with HRTEM investigations. The findings of most stable Al(211)/graphene(0001) interface threw new lights for researches on Al/graphene interface.