Design of Shallow Acceptors in GaN through Zinc-Magnium Codoping:First-Principles Calculation

摘要

In this work, we propose a novel approach to reduce the ionization energy of acceptors in GaN through Zn-Mg codoping. The characteristics of the defect states and the valence-band maximum (VBM) were investigated via first-principles calculation. Our results indicated that the original VBM of the host GaN could be altered by Zn-Mg codoping, thus improving the p-type dopability. We show that the calculated ionization energy ε(0/-) of the Zn-Mg acceptor is only 117meV, which is about 90meV shallower than that of the isolated Mg acceptor.