First-Principles Thermodynamics of Graphene Growth on Cu Surface

Details First-Principles Thermodynamics of Graphene Growth on Cu Surface First-Principles Thermodynamics of Graphene Growth on Cu Surface

2011-01-20

arxiv.org/abs/1101.3851v2

Journal of Physical Chemistry C 2011, 115, 17782-17787

Physics

Condensed Matter

Materials Science

accepted by JPC-C

Scientific paper

10.1021/jp2006827

Chemical vapor deposition (CVD) is an important method to synthesis grapheme on a substract. Recently, Cu becomes the most popular CVD substrate for graphene growth. Here, we combine electronic structure calculation, molecular dynamics simulation, and thermodynamics analysis to study the graphene growth process on Cu surface. As a fundamentally important but previously overlooked fact, we find that carbon atoms are thermodynamically unfavorable on Cu surface under typical experimental conditions. The active species for graphene growth should thus mainly be CHx instead of atomic carbon. Based on this new picture, the nucleation behavior can be understood, which explains many experimental observations and also provides us a guide to improve graphene sample quality.

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