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It is a significant challenge to grow large-scale, high quality, monolayer graphene at low temperature for the applications in industry, especially for the complementary metal oxide semiconductor fabrication process. To overcome this difficulty, we simulated the decomposition of acetylene (C2H2) on (100) surfaces of primarily nickel (Ni) catalysts with small mol fractions of gold (Au) and copper (Cu), using a 4 × 4 × 4 periodic supercell model. Based on the calculation of the reaction energies to decompose the C-H or C≡C bonds on different catalyst surfaces, a differential energy is proposed to clearly scale the decomposition difficulties such that larger differential energy leads to easier control of the monolayer growth. It is observed that on the NiAuCu alloy surface with a mol fraction 0.0313 of both Au and Cu, the differential energy of the C-H bonds and the C≡C bond are both positive, showing an obvious modulation effect. The simulation result is consistent with the growth of uniform monolayer graphene on silicon dioxide substrate at 500°C by plasma enhanced chemical vapor deposition with C2H2 precursor and Ni alloy catalysts with 1 wt% Au and 1 wt% Cu.

Simulation to fabrication—understanding the effect of NiAuCu alloy catalysts for controlled growth of graphene at reduced temperature