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First principles electronic structure calculation of the

wurtzite ZnO slabs with Hydrogen terminated

Vo Minh1, and Oda. Tatsuki1
Division of Mathematical and Physical Sciences, Kanazawa University, Ishikawa 920-1192,

Recently, the interest in a renewed ZnO material has arisen out of the development of growth
technologies for fabrication of high quality single structure and epitaxial layers, allowing for the
realization of ZnO based electronic and optoelectronic devices. Specifically, a heterojunction is one of
the key structures for constructing various electronic and optical devices using compound
semiconductors [1] and its design has been significantly influenced by macroscopic polarization and
by strain effects [2]. These interesting properties have played an exceedingly crucial role in the
growth of our technological, industrial world in the past ten years up to now. In spite of recent
development, controlling the electrical conductivity of ZnO has remained a major challenge.
Mastering on electronic structure of ZnO slab terminated with hydrogen will provide a basement
material for heterostructure design.

ZnO slab system within hydrogen terminated was mainly

investigated. The First-principle calculations are based on density-functional theory [3] and employ a
plane wave basis set [4] by cpvo code within the generalized gradient approximation [5] to
investigate the structural and electronic properties of ZnO repeated slab, ZnO is assumed to be
nonmagnetic material. The sample was separated by the vacuum region, a sandwiched semi-infinite
media, namely, vacuum/slab/vacuum, by effective screening medium method [6]. The benchmark
result of electronic band structures done for 32_bilayers of ZnO slabs is reported on this work. The
band dispersions calculated reveal that ZnO slab is a semimetal material due to the effects of metallic
surface of outermost atom. It is worth considering the electronic density of states. The calculations are
found the lower part of the valence band is dominated by the O-s orbital and the upper part of the
valance band is contributed by the Zn-d orbital. In addition we found the Zn-d orbital and O-p orbital
of atoms around surface has strong interaction forming the surface states. However, those orbitals
inside system give hybridization leaving the band gap between conduction and valence band. Finally,
contribution of surface charges to the microscopic polarization is presented in detail.
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[5]. Y.Wang and J.P. Perdew, Phys. Rev. B 44, 13297 (1991).
[6]. M. Otani and O. Sugino, Phys. Rev. B 73, 115407 (2006).