Comparativeab initiostudies on morphology and stability of the C/BN and SiC/GaN heterostructure interfaces
At a Glance
Section titled āAt a Glanceā| Metadata | Details |
|---|---|
| Publication Date | 2017-04-12 |
| Journal | Materials Research Express |
| Authors | M. Sznajder, N. Hrushka, MikoÅaj Grabowski, Jacek A. Majewski |
| Institutions | Polish Academy of Sciences, RzeszĆ³w University |
| Citations | 1 |
Abstract
Section titled āAbstractāThe morphology, charge distribution, and stability of interfaces in the diamond/c-BN and 3C-SiC/zb-GaN heteropolar junctions grown along the [1 1 1] and [0 0 1] crystallographic directions are obtained from first principles calculations in the framework of density functional theory. It is shown that reconstructions occurring in 3C-SiC/zb-GaN by the Si and C atoms in the abrupt C-Ga, Si-Ga and Si-N, C-N interfaces, respectively, induce charge compensation and stabilize these interfaces. On the contrary, a mutual exchange of these two compensating atoms destroys the energetical stability of the discussed interfaces. Reconstruction of the C-N interface type, common for 3C-SiC/zb-GaN and diamond/c-BN by C atom, is energetically favourable in both heterostructures and it is accompanied by a similar charge transfer in [1 1 1], while the reconstruction of the analogous C-Ga and C-B interfaces is unfavourable in both cases. Finally, it is demonstrated that in the diamond/c-BN junctions grown along the [0 0 1] crystallographic direction, the most stable interfaces are of the C-N type with reconstruction in the uppermost substrate carbon layer.