Modulating the electronic properties of graphdiyne nanoribbons

By ab initio calculation, Au, Cu, Fe, Ni, and Pt adatoms were proposed for modulating the electronic property of graphdiyne naoribbons (GDNRs). GDNRs of 1–4 nm in width were found to be stable at room temperature, and the thermal rates of Au, Cu, Fe, Ni, and Pt adatoms escaping from GDNR are slower than 0.003 atoms per hour even at 900 K. According to the calculation, Au and Cu-decorated GDNRs are metallic with carrier concentrations close to that of graphene at room temperature, while Fe, Ni, and Pt-decorated GDNRs are n-type semiconductors with impurity states below Fermi energy. Heterojunction composed by doping Au, Cu, or Fe atom on one side of GDNR was proposed as metal–semiconductor rectifier with rectification ratio of 2.8, 1.5, or 2.5 at 1.0 V, respectively.