Gap opening and tuning of the electronic instability in Au intercalated bilayer graphene

The contact between graphene and metal is crucial in designing high-performance electronic devices. We present a systematic study of the Au-cluster intercalated bilayer graphene (Au-BLG) system. All of the constructed configurations were studied by ab initio density functional theory calculations. The effects of the Au coverage fraction on the gap opening and electron transfer, which are chemically controllable by design, were considered. Based on the analyses of the structure stability, the configurations with Au located at the hollow position are the most stable. Subsequently, a Bader analysis revealed that the Au coverage fraction value of 0.35 is a critical configuration in the direction of electrical charge flow. Our studies indicate that the Au 6s-orbital plays a key role in forming a phase of electronic instability in the Au-BLG system. This demonstration of new Au-BLG structures promises to be of benefit in the development of good potential graphene-based nanodevices in applications. (C) 2014 Elsevier Ltd. All rights reserved.