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Дата последнего поиска статьи во внешних источниках: 15 апреля 2020 г.
Аннотация:Various candidates for p-type doping in ZnGeN2 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 ZnGe, and Ga doping, GaGe. Both of these are hindered by competing donors in the form of GeZn and GaZn. 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 Cui. We find that CuZn, 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 CN acceptor as well as competing sites, inert CGe, and the Ci donor. We find that Ci forms a split-interstitial configuration and CGe is energetically close to CN, 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 LiGa defect is found to have the most favorable acceptor level position among the defects studied here, but it will suffer from possible compensation by Lii. Na and K are found to give deeper levels.