Point defects and doping in wurtzite LaN
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2024-11-26 |
| Journal | Physical review. B./Physical review. B |
| Authors | Andrew J. E. Rowberg, Sai Mu, Chris G. Van de Walle |
| Institutions | University of South Carolina, Lawrence Livermore National Laboratory |
| Citations | 1 |
Abstract
Section titled āAbstractāWurtzite LaN (wz-LaN) is a semiconducting nitride that has piezoelectric and ferroelectric properties, making it promising for applications in electronics, either as a binary compound or in alloys such as LaAlN. The prospects for wz-LaN in devices are influenced by the properties of point defects and impurities; here, we use first-principles density functional theory with a hybrid functional to calculate their formation energies, as well as their atomic and electronic structures. Among native point defects, we find that nitrogen-related defects, both vacancies ($V^+_N$) and interstitials ($N^-_i$), are energetically most favorable under most relevant chemical potentials and positions of the Fermi level; $V^0_N$ may additionally be observed under N-poor conditions, and $N^0_i$ may be prominent under N-rich conditions. We also investigate the incorporation of oxygen and hydrogen, which will likely be present as unintentional impurities. We find that the $O^+_N$ substitutional species readily forms, but oxygen will not lead to n-type conductivity due to formation of DX centers and compensation by interstitial defects. Similarly, substitutional HN and interstitial H<sub>i</sub> can compensate both p- and n-type dopants. Our results provide detailed, microscopic guidance for the development of electronic devices based on wz-LaN.