Electronic and structural properties of the (101̄0) and (11-20) ZnO surfaces

The structural and electronic properties of ZnO (101̄0) and (112̄0) surfaces were investigated by means of density functional theory applied to periodic calculations at B3LYP level. The stability and relaxation effects for both surfaces were analyzed. The electronic and energy band properties were discussed on the basis of band structure as well as density of states. There is a significant relaxation in the (101̄0) as compared to die (112̄0) terminated surfaces. The calculated direct gap is 3.09, 2.85, and 3.09 eV for bulk, (101̄0), and (112̄0) surfaces, respectively. The band structures for both surfaces are very similar. © 2008 American Chemical Society.