First-principles calculations for In-terminated (0001) surface of InN with defects and impurities

Abstract

The formation energy and electronic structure for the In-terminated (000 (1) over bar) surface of an InN system were investigated using the ab initio projector-augmented-wave method, as oxygen, carbon, and hydrogen atoms were adsorbed under a nitrogen vacancy or vacancy-free condition. T-4 site adsorptions were shown to be the most stable site except for the hydrogen adsorption on the H-3 site. The calculated indirect band gap energies for oxygen adsorption on the first slab nitrogen vacancy, the second slab nitrogen vacancy, and carbon adsorption with the first slab nitrogen vacancy were 0.09, 0.13, and 0.03 eV, respectively. All other cases including that of a clean surface without adsorption show metallic properties on the In-terminated (000 (1) over bar) surface of InN.