The halide vapor phase epitaxy (HVPE) of Mg-doped GaN using solid MgO is investigated. Thermodynamic analysis of the reactions amongst MgO, HCl and N2 is performed based on first-principles calculations. It is found that the equilibrium partial pressure of MgCl2 is the highest amongst magnesium related molecules at 900 °C. By increasing the input partial pressure of HCl, the pressure of MgCl2 is increased, which agrees well with recently reported experiments. From these results, it is concluded that MgCl2 is the key molecule which plays the most important role for Mg-doping in fabricating p-type GaN using HVPE with MgO.
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