Hybrid functional study of native point defects and impurities in ZnGeN2
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.
Document Details
- Document Type
- Pub Defense Publication
- Publication Date
- Nov 15, 2017
- Source ID
- 10.1063/1.4999790
Entities
People
- Chris G. Van de Walle
- Darshana Wickramaratne
- Nicholas L. Adamski
- Zhen Zhu
Organizations
- Army Research Office
- National Science Foundation
- United States Department of Energy