First-principles calculation on electronic properties\ud of zinc oxide by zinc 13air system

摘要

First-principles calculations are performed to study the electronic properties of zinc\udoxide (ZnO) formed on an anode after discharging a Zn 13air system. Prior to calculation, the\udZnO is characterised by X-ray diffraction using Rietveld refinement. Diffracted patterns proved\udthe formation of single phase ZnO, while Rietveld analysis shows that the ZnO has a hexagonal\udwurtzite structure with lattice parameters, a= 3.244 and c =5.199 A � . Geometry optimisation of\udthe hexagonal wurtzite structure of the ZnO is performed using various exchange 13correlation\udenergy functionals. The local density approximation functional method is used to explain the structure,\udelectronic band structure and density of state properties of hexagonal ZnO. The calculated\udenergy band gap was 0.75 eV while the density of states reveals that the O 2p (the top valence band)\udand Zn 4s (the bottom conduction band) states domination.