Jpn. J. Appl. Phys. 46 (2007) pp. 5112-5115 |Previous Article| |Next Article| |Table of Contents|
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Theoretical Analysis for Surface Reconstruction of AlN and InN in the Presence of Hydrogen
Hikari Suzuki,
Rie Togashi,
Hisashi Murakami1,
Yoshinao Kumagai1, and
Akinori Koukitu1
Department of Applied Chemistry, Graduate School of Engineering, Tokyo University of Agriculture and Technology, 2-24-16 Naka-cho, Koganei, Tokyo 184-8588, Japan
1Division of Applied Chemistry, Institute of Symbiotic Science and Technology, Tokyo University of Agriculture and Technology, 2-24-16 Naka-cho, Koganei, Tokyo 184-8588, Japan
(Received January 30, 2007; revised May 7, 2007; accepted May 21, 2007; published online August 6, 2007)
We have investigated the surface structures of AlN and InN using ab initio calculations based on the density functional theory within generalized gradient approximation. We studied the surface energies obtained from total energy calculations for various (2×2) geometries of cation-terminated (0001) surfaces and anion-terminated (0001) surfaces of AlN and InN, with hydrogen in a carrier gas. It was found that the structures with N–H bonds were favorable under hydrogen ambient, while in the absence of hydrogen, the structures with metal adatoms and N adatoms tended to be stable under metal-rich conditions and N-rich conditions, respectively.
URL:
http://jjap.jsap.jp/link?JJAP/46/5112/
DOI: 10.1143/JJAP.46.5112
KEYWORDS:group III nitrides, atmospheric condition of hydrogen, reconstructed surface, computer simulation, surface formation energy
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