Halogenation Effects on Electronic Properties of Graphene Nanoribbons
Khanh Nguyen Duy1*, Ming Fa-Lin1, Tien Nguyen Thanh2, Yu-Tsung Lin1, Ngoc Thanh Thuy Tran1, Shih-Yang Lin3
1Dept. of Physics, National Cheng Kung University, Tainan, Taiwan
2Dept. of Physics, College of Natural Sciences, Can Tho University, Can Tho, Viet Nam
3Dept. of Physcis, University of Houston, TX, USA
* presenting author:Khanh Nguyen, email:nguyenkhanhphysics2015@gmail.com
Halogenation effects on electronic properties of graphene nanoribbons are investigated by the first-principles calculations. Halogen adatoms can cause the p-type metals or the narrow-gap semiconductors, depending on whether the π bonding is seriously suppressed by the top-site chemical bonding. They arise from the cooperative or competitive relations among the multi-orbital hybridizations in adatom-C bonds, the finite-size quantum confinement, the spin calculation and the edge structures. There exist five kinds of magnetic configurations, namely, the ferromagnetic and non-magnetic systems with the metallic and semiconducting behaviors, and the anti-ferromagnetic semiconductors. The diverse essential properties are clearly revealed in the spatial charge distribution, the spin density, and the orbital-projected density of states (DOS). The predicted diverse electronic properties could directly be verified by experimental measurements.

Keywords: Halogenation effects, graphene nanoribbons, p-type doping, multi-orbital hybridization, top-site chemical bonding