Acta Optica Sinica, Volume. 31, Issue s1, 100117(2011)
Understanding Cu Adsorption on GaN(0001) Surface Using First-Principles Calculations
Adsorption of Cu on the polar GaN(0001) surface in a 2×2 geometry is studied by the generalized gradient approximation (GGA) with ultrasoft pseudopotential within the density functional theory (DFT). Different adsorption sites and the effects of different coverages are considered. It is found that copper atoms preferentially adsorb at the H3 sites compared with doing at the T4 site, while the copper adsorption on top of a gallium atom (atop position) is totally unfavorable in each coverage considered. Both GaN(0001) surface and its adsorption have the semi-metallic behaviour and remain to be of n-type conduction character.
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Kong Liping, Sun Huiqing, Cao Dongxing, Guo Zhiyou. Understanding Cu Adsorption on GaN(0001) Surface Using First-Principles Calculations[J]. Acta Optica Sinica, 2011, 31(s1): 100117
Category: Materials
Received: Feb. 28, 2011
Accepted: --
Published Online: Jun. 23, 2011
The Author Email: Liping Kong (kongliping001@163.com)