Density functional theory description of electronic properties of wurtzite zinc oxide

We report calculated, electronic properties of wurtzite zinc oxide (w-ZnO). We solved self-consistently the two inherently coupled equations of density functional theory (DFT), following the Bagayoko, Zhao, and Williams (BZW) method as enhanced by the work of Ekuma and Franklin (BZW-EF). We employed a local density approximation (LDA) potential and the linear combination of atomic orbitals (LCAO). Most of the calculated, electronic properties of w-ZnO are in excellent agreement with experiment, including our zero temperature band gap of 3.39 eV and the electron effective mass. The doubly self-consistent approach utilized in this work points to the ability of theory to predict accurately key properties of semiconductors and hence to inform and to guide the design and fabrication of semiconductor-based devices.

► Ab-initio study of w-ZnO has been studied using BZW-EF method.
► We show the primacy of polarization (p, d, and f) over spherical orbitals (s).
► The optimal basis set is verified to be complete for the ground state of w-ZnO.
► Our method is parameter-free and devoid of any fitting to agree with experiment.
► Computed electronic and related properties are in agreement with experiment.