NM08.03.05 : First-Principles Stduy on Lattice Transparency Properties of Graphene

5:00 PM–7:00 PM Apr 3, 2018 (America - Denver)

PCC North, 300 Level, Exhibit Hall C-E

Seunghun Jang1 Jeong-O Lee1 Hyunju Chang1

1, Korea Research Institute of Chemical Technology, Daejeon, , Korea (the Republic of)

Graphene has extraordinary electronic, mechanical and thermal properties due to an atomically thin two-dimensional lattice of sp2-bonded carbon atoms. Owing to this extreme thinness of graphene, the interesting phenomena such as wetting-, electron transfer-, and chemical reactivity- transparencies as well its superior material properties have been studied by many researchers. Here, we investigated the lattice transparency of graphene to the atomic arrangement of a substrate surface, using first principles density functional theory (DFT) calculations. Firstly, we calculated binding energies of various model substrates for crystalline oxygen terminated ZnO layers (c-ot-ZnO). To more clearly understand the mechanism for the lattice transparency, we also calculated the charge density differences for the contacts between c-ot-ZnO and model substrates. As a result, we could know that graphene gains “ZnO-mimic” charge distribution by supported on ZnO substrate, and the interaction between nucleating ZnO and graphene would be vdW interaction reinforced with Coulomb interaction.