Cd12O12 cage cluster-assembled nanowires and band gap regulation: A first-principles investigation

摘要： Based on the first-principle calculation, the stability and electronic properties of Cd12O12 cluster-assembled nanowires and Na-doped Cd12O12 nanowire are studied. The results show that both Cd12O12 nanowire and Na-doped Cd12O12 nanowire are thermodynamically stable (at least at room temperature). The most stable Cd12O12 nanowire exhibits semiconducting properties with a direct energy gap. After doping Na atoms into the nanowire, the electronic properties of the Cd12O12-based nanowire present dramatic changes, and the system transforms from semiconducting to metallic. It can provide a theoretical guidance for the potential application of Cd12O12-based semiconductor devices.