Doping into one-dimensional dangling-bond bands of natural quantum-wire-like Ga2Se3 semiconductors

The doping properties of Ga2Se3 are investigated by calculating the formation energies and electronic structures, based on the first-principles pseudopotential total energy method in the local density approximation. It is shown that doped V(IV)-family atoms have the tendency to locate at Se(Ga) sites and P(Si) atom becomes the suitable p(n)-type dopant among various V(IV)-family atoms. One can expect that P doping imports holes into the valence-band top and induces the one-dimensional conductive property for Ga2Se3 semiconductor.