Morphology and Stability of the Diamond/BN (001) and (111) Interfaces Based on Ab Initio Studies
M. Sznajdera, N. Hrushka a and J.A. Majewski b
aFaculty of Mathematics and Natural Sciences, University of Rzeszów, S. Pigonia 1, 35-959 Rzeszów, Poland
bFaculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warszawa, Poland
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The morphology, charge distribution and energetic stability of interfaces in the diamond/c-BN heteropolar junctions grown along [001] and [111] crystallographic directions are obtained from first principles calculations in the framework of density functional theory. It turns out that there exist reconstructions of the abrupt interfaces of the C and N adjacent layers (C-N type) that induce charge compensation and lead to the stabilization of the interfaces. On the contrary, our studies strongly suggest that analogous reconstructions of the abrupt interfaces of C and B adjacent layers (C-B type) are not energetically favorable and do not stabilize abrupt interfaces.

DOI: 10.12693/APhysPolA.130.1220
PACS numbers: 68.35.-p, 68.35.Ct, 68.65.Cd