DENSITY-FUNCTIONAL STUDY OF THE SURFACE AND INTERFACE OFZnO/α-Al2O3(0001)

Chun Yang (), Yan-Rong Li, Jin-San Li and Wei-Fei Yu
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Chun Yang: Institute of Mathematics and Software Science, Sichuan Normal University, Chengdu 610068, P. R. China;
Yan-Rong Li: Institute of Microelectronics and Solid State Electronics, University of Electronic Science and Technology of China, Chengdu 610054, P. R. China
Jin-San Li: Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, P. R. China
Wei-Fei Yu: Institute of Chemical Materials, China Academy of Engineering Physics, Mianyang 621900, P. R. China

Surface Review and Letters (SRL), 2004, vol. 11, issue 06, 509-513

Abstract: α-Al2O3(0001),${\rm ZnO}(0001)/(000{\bar 1})$surface andZnO/α-Al2O3(0001)interface are theoretically studied by using a plane wave ultrasoft pseudo-potential method based on the density functional theory. The larger relaxing occurs at the topAl-Olayer onα-Al2O3(0001)surface. We have found that greater amounts of charge transfer occur on the[0001]Znsurface than in the case of the$[000{\bar 1}]{\rm O}$surface, and that theO-terminated surface ofZnOis more stable. We have also demonstrated thatZnOthin films growth onα-Al2O3(0001)has the orientation of$[000{\bar 1}]$with the interface structure of the (substrate)-Al-Zn-O-Zn-Oatomic layer, and also theO-terminated surface.

Keywords: Density-functional theory; surface and interface structure; ${\rm ZnO}(0001)/(000{\bar 1})$; α-Al2O3(0001) (search for similar items in EconPapers)
Date: 2004
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DOI: 10.1142/S0218625X04006499

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