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

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Sznajder M., Hrushka N., Majewski J.

Acta Physica Polonica A

2016

vol. 130

issue 5

1220-1223

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.

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1 Acta Physica Polonica A

1 2016

1 Hrushka N.

1 Majewski J.

1 Sznajder M.

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