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First‐Principles Study of the Effects of Interstitial H and Point Vacancies on the p‐Type of Conductive Properties of Be/Mg/Ca‐Doped GaN

Obtaining a reliable positive‐type (p‐type) GaN semiconductor is difficult because of the unipolarity of GaN. This difficulty is one of the bottlenecks restricting the development of GaN‐based optoelectronic devices. To address this problem, this paper adopted the method of generalized gradient approximation (GGA) plane wave ultrasoft pseudopotential based on the framework of density functional theory to construct Ga35MN36, Ga34MN36, and Ga34MHiN36 (M = Be/Mg/Ca; Hi = interstitial hydrogen) models. Ga35MN35 and Ga35MHiN35 (M = Be/Mg/Ca) models were also constructed. Results of our calculations indicated that the Ga35MN35 and Ga35MHiN35 (M = Be/Mg/Ca) models cannot achieve a p‐type doping system. Furthermore, the formation energy of Ga34MN36 and Ga34MHiN36 (M = Be/Mg/Ca) systems was greater under Ga‐rich conditions than that under N‐rich conditions, indicating that both doping systems more readily formed and had a more stable structure under N‐rich conditions. Moreover, the formation energy of Ga34MHiN36 (M = Be/Mg/Ca) system was lower than that of Ga34MN36 (M = Be/Mg/Ca) system, and the existence of interstitial H proved to be beneficial to the improvement in system stability. The Ga34CaHiN36 system had the largest hole mobility and the best conductivity. Therefore, the Ga34CaHiN36 system is an ideal material for the application of conductive GaN devices. This study provides guidance into the preparation of p‐type conductive GaN materials.