• Acta Optica Sinica
  • Vol. 31, Issue s1, 100117 (2011)
Kong Liping*, Sun Huiqing, Cao Dongxing, and Guo Zhiyou
Author Affiliations
  • [in Chinese]
  • show less
    DOI: 10.3788/aos201131.s100117 Cite this Article Set citation alerts
    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 Copy Citation Text show less

    Abstract

    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.
    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
    Download Citation