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Candidates for p-type doping of ZnGeN2

Various candidates for p-type doping in ZnGeN 2 are considered and computationally studied using first-principles calculations. First, a brief update is made on our previous work about self-doping by deviations from stoichiometry, in the form of Zn Ge, and Ga doping, Ga Ge. Both of these are hindered by competing donors in the form of Ge Zn and Ga Zn. We also consider Al instead of Ga doping. Cu would form an acceptor on both Zn and Ge sites. We determine the site-preference and consider also interstitial Cu i. We find that Cu Zn, which is the preferred site, has a too deep level in the gap above the valence band maximum to be a useful p-type dopant. For C, we consider the C N acceptor as well as competing sites, inert C Ge, and the C i donor. We find that C i forms a split-interstitial configuration and C Ge is energetically close to C N, but the main conclusion is that the latter has a deep acceptor level unsuitable for p-type doping. Finally, we consider alkali metal doping. The Li Ga defect is found to have the most favorable acceptor level position among the defects studied here, but it will suffer from possible compensation by Li i. Na and K are found to give deeper levels.Various candidates for p-type doping in ZnGeN 2 are considered and computationally studied using first-principles calculations. First, a brief update is made on our previous work about self-doping by deviations from stoichiometry, in the form of Zn Ge, and Ga doping, Ga Ge. Both of these are hindered by competing donors in the form of Ge Zn and Ga Zn. We also consider Al instead of Ga doping. Cu would form an acceptor on both Zn and Ge sites. We determine the site-preference and consider also interstitial Cu i. We find that Cu Zn, which is the preferred site, has a too deep level in the gap above the valence band maximum to be a useful p-type dopant. For C, we consider the C N acceptor as well as competing sites, inert C Ge, and the C i donor. We find that C i forms a split-interstitial configuration and C Ge is energetically close to C N, but the main conclusion is that the latter has a deep acceptor level unsuitable for p-type doping. Finally, we cons...