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標題: Structural, electronic and energetic properties of GaN[0 0 0 1]/Ga2O3[1 0 0] heterojunctions: A first-principles density functional theory study
作者: Liu, Po-Liang
Siao, Yu-Jin
Wu, Yen-Ting
Wang, Chih-Hao
Chen, Chien-Shun
關鍵字: GaN;Ga2O3;Interface;Polarity;First-principles calculations
出版社: Elsevier Ltd.
Project: 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 β-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 β-Ga2O3(1 0 0).
ISSN: 1359-6462
DOI: 10.1016/j.scriptamat.2011.05.028
Appears in Collections:精密工程研究所

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