Abstract
Using hybrid density functional theory, we investigate the properties of native point defects and hydrogen and oxygen impurities in ZnGeN2, a wide-band-gap semiconductor that is promising for applications in electronic and optoelectronic devices. We find that cation antisites have the lowest formation energies amongst all of the native point defects for a wide range of chemical potential conditions. However, native point defects cannot act as sources of doping. Unintentional n-type conductivity in ZnGeN2 must be attributed to impurities: substitutional oxygen on a nitrogen site and interstitial hydrogen act as donors.
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