Fundamental properties of alkali intercalated bilayer graphene nanoribbons

Thi My Duyen Huynh^1*, Guo-Song Hung², Ngoc Thanh Thuy Tran³

¹Department of Physics, National Cheng Kung University, Tainan, Taiwan
²Department of Materials Science and Engineering, National Cheng Kung University, Tainan, Taiwan
³Hierachical Green-Energy Materials (Hi-GEM) research center, National Cheng Kung University, Tainan, Taiwan

* Presenter:Thi My Duyen Huynh, email:huynhduyen1111@gmail.com

Along with the inherent remarkable properties of graphene, adatom-intercalated graphene-related systems are expected to exhibit tunable electronic properties. The metal-based atoms could provide multi-orbital hybridizations with the out-of-plane π-bondings on the carbon honeycomb lattice, which dominates the fundamental properties of chemisorption systems. In this work, by means of the first-principles calculations, the feature-rich properties of alkali-metal-intercalated graphene nanoribbons (GNRs) are investigated, including the adsorption sites, stability, magnetic configuration, and electronic properties. There exists a transformation from finite gap semiconducting to metallic behaviors, indicating the enhanced electrical conductivity. They arise from the cooperative or competitive relations among the significant chemical bonds, finite-size quantum confinement, edge structure, and stacking order. Moreover, the decoration of edge structures with hydrogen and oxygen atoms are considered to provide more information about the stability and magnetization due to the ribbons' effect. This work will be helpful for experimental fabrications and measurements for further investigation on GNRs-based materials.

Keywords: graphene nanoribbons (GNRs), First-principles calculations, electronic properties, alkali intercalated GNRs, edge structure