Density functional theoretical study of surface structure and adatom kinetics for wurtzite AlN

作者：Jindal Vibhu^*; Shahedipour Sandvik Fatemeh

来源：Journal of Applied Physics, 2009, 105(8): 084902.

DOI：10.1063/1.3106164

• adsorbed layers
• aluminium
• aluminium compounds
• density functional theory
• diffusion barriers
• III-V semiconductors
• surface structure
• wide band gap semiconductors

Density-functional calculations concerning the structure and stability of wurtzite AlN surfaces are presented. Specifically, (0001) and (0001) polar surfaces and (11000) and (1120) nonpolar surfaces are discussed in detail. Binding energies, migration pathways, and diffusion barriers for relevant adatoms such as Al, Ga, and N on these polar and nonpolar surfaces are determined. The calculation indicates low diffusion barrier for Al adatom on Al terminated (0001) surface, whereas the N adatom seems to have lower diffusion barrier on N terminated (0001) surfaces. A strong anisotropy was observed for diffusion behavior for Al adatom on (1100) and (1120) surfaces in the [1120] and [0001] directions, respectively.

• 出版日期2009-4-15