Computational Studies on GaN Surface Polarity and InN/GaN Heterostructures by Density Functional Theory and Molecular Dynamics
We have performed periodic density functional calculations and molecular dynamics (MD) simulations to investigate the reconstructions of the GaN (0001) surface and the heteroepitaxial growth process of InN thin films on the GaN surface. Grown GaN planes have a polar configuration. Surface energy cal...
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Veröffentlicht in: | Japanese Journal of Applied Physics 1999-04, Vol.38 (4S), p.2544 |
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Hauptverfasser: | , , , , , |
Format: | Artikel |
Sprache: | eng |
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Zusammenfassung: | We have performed periodic density functional calculations and molecular
dynamics (MD) simulations to investigate the reconstructions of the GaN
(0001) surface and the heteroepitaxial growth process of InN thin films
on the GaN surface. Grown GaN planes have a polar configuration. Surface
energy calculations predict that the reconstruction of the N-terminated
GaN (0001) surface is energetically more favorable than that of the
Ga-terminated surface. MD results suggest that the growth of InN thin
films on Ga- and N-terminated surfaces is different. On the N-terminated
surface, the surface morphology of the grown InN layer is
three-dimensional and rough. On the other hand, on the Ga-terminated
surface, it is observed that the InN molecules have adequate migration
mobility for growth and this suggests that the growth follows the
two-dimensional growth mode. |
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ISSN: | 0021-4922 1347-4065 |
DOI: | 10.1143/JJAP.38.2544 |