Electronic and structural properties of the (1010) and (1120) ZnO surfaces
The Journal of Physical Chemistry A, 2008•ACS Publications
The structural and electronic properties of ZnO (101̅0) and (112̅0) 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 (101̅0) as compared to the (112̅0)
terminated surfaces. The calculated direct gap is 3.09, 2.85, and 3.09 eV for bulk,(101̅0) …
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 (101̅0) as compared to the (112̅0)
terminated surfaces. The calculated direct gap is 3.09, 2.85, and 3.09 eV for bulk,(101̅0) …
The structural and electronic properties of ZnO (101̅0) and (112̅0) 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 (101̅0) as compared to the (112̅0) terminated surfaces. The calculated direct gap is 3.09, 2.85, and 3.09 eV for bulk, (101̅0), and (112̅0) surfaces, respectively. The band structures for both surfaces are very similar.
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