Reduction of the Mg acceptor activation energy in GaN, AlN, Al0.83Ga0.17N and MgGa δ-doping (AlN)5/(GaN)1: the strain effect

Abstract

To resolve the p-type doping problem of Al-rich AlGaN alloys, we investigate the influence of biaxial and hydrostatic strains on the activation energy, formation energy and band gap of Mg-doped GaN, AlN, Al0.83Ga0.17N disorder alloy and (AlN)5/(GaN)1 superlattice based on first-principles calculations by combining the standard DFT and hybrid functional. We find that the Mg acceptor activation energy , the formation energy and the band gap decrease with increasing the strain ε. The hydrostatic strain has a more remarkable impact on and than the biaxial strain. Both and have a linear dependence on the hydrostatic strain. For the biaxial strain, shows a parabolic dependence on ε if while it becomes linear if . In GaN and (AlN)5/(GaN)1, parabolically depends on the biaxial compressive strain and linearly depends on the biaxial tensible strain. However, the dependence is approximately linear over the whole biaxial strain range in AlN and Al0.83Ga0.17N. The Mg acceptor activation energy in (AlN)5/(GaN)1 can be reduced from 0.26 eV without strain to 0.16 (0.22) eV with the hydrostatic (biaxial) tensible strain 3%.