Critical Thermodynamic Conditions for the Formation of p-Type β-Ga(2)O(3) with Cu Doping

As a promising third-generation semiconductor, [Formula: see text] is facing bottleneck for its p-type doping. We investigated the electronic structures and the stability of various Cu doped structures of [Formula: see text]. We found that Cu atoms substituting Ga atoms result in p-type conductivity. We derived the temperature and absolute oxygen partial pressure dependent formation energies of various doped structures based on first principles calculation with dipole correction. Then, the critical thermodynamic condition for forming the abovementioned substitutional structure was obtained.