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標題: Structural, electronic and energetic properties of GaN 0001 /Ga2O3 100 heterojunctions: A first-principles density functional theory study
作者: Liu, P.L.
Siao, Y.J.
Wu, Y.T.
Wang, C.H.
Chen, C.S.
關鍵字: GaN;Ga2O3;Interface;Polarity;First-principles calculations;vapor-phase epitaxy;wave basis-set;ultrasoft pseudopotentials;beta-ga2o3;growth;gan;semiconductors;surfaces
Project: Scripta Materialia
期刊/報告no:: Scripta Materialia, Volume 65, Issue 6, Page(s) 465-468.
We present first-principle calculations on the heterojunction between a wurtzite GaN(0 0 0 1) film and a monoclinic beta-Ga2O3(1 0 0) substrate. The relative stability of different models of the GaN(0 0 0 1)/Ga2O3(1 0 0) interface was investigated and the most favorable interface consists of threefold- and sixfold-coordinated Ga. This interface structure gives rise to Ga-polarity in the GaN(0 0 0 1) epitaxial film. A detailed analysis of the electronic structure indicates that undistorted bonding at the interface stabilizes this structure between a wurtzite GaN(0 0 0 1) and a monoclinic beta-Ga2O3(1 0 0). (C) 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
ISSN: 1359-6462
DOI: 10.1016/j.scriptamat.2011.05.028
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