Adsorption configuration of magnesium on wurtzite gallium nitride surface using first-principles calculations

作者：Yan Han; Gan Zhiyin^*; Song Xiaohui; Chen Zhaohui; Xu Jingping; Liu Sheng

来源：Physica B: Condensed Matter , 2009, 404(20): 3594-3597.

DOI：10.1016/j.physb.2009.06.005

• First-principles calculations
• p-Type doping
• Surface diffusivity

First-principles calculations of magnesium adsorption at the Ga-terminated and N-terminated {0001} basal plane wurtzite gallium nitride surfaces have been carried out to explain the atomic-scale insight into the initial adsorption processes of magnesium doping in gallium nitride. The results reveal that magnesium adsorption on N-terminated surfaces is preferred than that on Ga-terminated surfaces. Furthermore, the surface diffusivity of magnesium atom on the N-terminated surface is much lower than that on the Ga-terminated surface, which is due to both the larger average adsorption energies and the lower adsorption distance on N-terminated surface than that on Ga-terminated surface. The results indicate that the p-type doping on the Ga-terminated surface will be better distributed than that on the N-terminated surface.

• 出版日期2009-11-1
• 单位华中科技大学