화학공학소재연구정보센터
Journal of Crystal Growth, Vol.221, 765-771, 2000
Regional density functional theory for crystal growth in GaN
We have applied the regional density functional theory to the study of the electronic characteristics in the Ga and N adsorption process of crystal growth in gallium nitride (GaN) with the surface orientations of (0 0 0 1) and (0 0 0 (1) over bar). Potential energy curves along the Ga and N adsorption process were obtained for some adsorption sites by the first-principle density functional calculation using the periodic boundary model. The Ga-chemical potentials for the GaN(0 0 0 1) and GaN(0 0 0 (1) over bar) surfaces have been derived, and we have observed the clear dependency of crystal growth in GaN on the surface orientation. Furthermore, we have calculated the regional electronic numbers and energies for the regions partitioned by the interface. The regional electronic energies are stabilized in consequence of the electron transfer as the adatom approaches the surface. It is concluded that an electron accumulation in the vicinity of the stable position of the adatom plays an important role in crystal growth.