Functionalized 2D atomic sheets with new properties

Due to the unique atomic structure and novel physical and chemical properties, graphene has sparked tremendous theoretical and experimental efforts to explore other 2D atomic sheets like B-N, Al-N, and Zn-O, where the two components offer much more complexities and flexibilities in surface modifications. Using First principles calculations based on density functional theory, we have systematically studied the semi- and fully-decorated 2D sheets with H and F and Cl. We have found that the electronic structures and magnetic properties can be effectively tuned, and the system can be a direct or an indirect semiconductor or even a half-metal, and the system can be made ferromagnetic, antiferromagnetic, or magnetically degenerate depending upon how the surface is functionalized. Discussions are made for the possible device applications.