Ni2C surface carbide to catalyze low-temperature graphene growth

作     者：Rafael Martinez-Gordillo Céline Varvenne Hakim Amara Christophe Bichara 

作者机构：Aix Marseille Université–CNRS CINaM Campus de Luminy 13288 Marseille France Laboratoire d'Etudes des Microstructures ONERA-CNRS Boîte Postale 72 92322 Châtillon Cedex France 

出 版 物：《Physical Review B》 (Phys. Rev. B)

年 卷 期：2018年第97卷第20期

页      面：205431-205431页

核心收录：

基　　金：European UnionH2020 Programme European Commission, EC Seventh Framework Programme, FP7 Horizon 2020 Framework Programme, H2020, (785219, 696656) Seventh Framework Programme, FP7, (604472, 604391) 

主　　题：Adhesion Chemical bonding Growth Interface & surface thermodynamics Semiconductors Surface reconstruction Carbon-based materials Graphene Nanostructures Metropolis algorithm Monte Carlo methods Tight-binding model 

摘      要：The possibility to grow a graphene layer using the chemical-vapor-deposition technique over a Ni2C/Ni(111) substrate has been identified experimentally, with the advantage of having a lower processing temperature (T500∘C), compared to standard growth over a Ni(111) surface. To understand the role of the metal carbide/metal catalyst, we first perform a static study of the Ni2C/Ni(111) structure and of the binding and removal of a carbon atom at the surface, using both a tight-binding (TB) energetic model and ab initio calculations. Grand-canonical Monte Carlo TB simulations then allow us (i) to determine the thermodynamic conditions to grow graphene and (ii) to separate key reaction steps in the growth mechanism explaining how the Ni2C/Ni(111) substrate catalyzes graphene formation at low temperature.