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2016 | 130 | 5 | 1220-1223
Article title

Morphology and Stability of the Diamond/BN (001) and (111) Interfaces Based on Ab Initio Studies

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EN
Abstracts
EN
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.
Keywords
EN
Contributors
author
  • Faculty of Mathematics and Natural Sciences, University of Rzeszów, S. Pigonia 1, 35-959 Rzeszów, Poland
author
  • Faculty of Mathematics and Natural Sciences, University of Rzeszów, S. Pigonia 1, 35-959 Rzeszów, Poland
author
  • Faculty of Physics, University of Warsaw, L. Pasteura 5, 02-093 Warszawa, Poland
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Document Type
Publication order reference
Identifiers
YADDA identifier
bwmeta1.element.bwnjournal-article-appv130n517kz
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