First-principles investigation of the size-dependent structural stability and electronic properties of O-vacancies at the ZnO polar and non-polar surfaces

By Kin Mun Wong, S. M. Alay-e-Abbas, A. Shaukat, Yaoguo Fang, Y. Lei. 2013

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In this paper, all electron full-potential linearized augmented plane wave plus local orbitals method has been used to investigate the structural and electronic properties of polar (0001) and non-polar (101¯0) surfaces of ZnO in terms of the defect formation energy (DFE), charge density, and electronic band structure with the supercell-slab (SS) models. Our calculations support the size-dependent structural phase transformation of wurzite lattice to graphite-like structure which is a result of the termination of hexagonal ZnO at the (0001) basal plane, when the stacking of ZnO primitive cell along the hexagonal principle c-axis is less than 16 atomic layers of Zn and O atoms. This structural phase transformation has been studied in terms of Coulomb energy, nature of the bond, energy due to macroscopic electric field in the [0001] direction, and the surface to volume ratio for the smaller SS. We show that the size-dependent phase transformation is completely absent for surfaces with a non-basal plane termi...

Subfields: Electronic, Optical and Magnetic Materials, Materials Chemistry

View Paper: https://www.semanticscholar.org/paper/f74a8a9b4840a5ae22fceba1a730a5b37fc87f59