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The low-field electron mobility in bulk ZnO has been the object of extensive experimental studies, mainly through measurement of the temperaturedependent Hall effect. In this work, we reassess the experimental results through direct simulations of Hall measurements, performed with a Monte Carlo transport model and taking into account all the major scattering mechanisms. The deformation potentials required to compute acoustic and optical phonon scattering are derived from first-principles computations, and an original theory for charged-dislocation-line scattering is proposed and implemented. Monte Carlo results for the electron mobility and the Hall factor are compared with analytical expressions derived with the relaxation-time approximation, which is found to be adequate at low temperatures where inelastic scattering effects due to optical phonons are negligible.

As a preparatory step toward establishing reliable numerical design tools for ZnO-based optoelectronic devices, we have reassessed the available information on material parameters relevant for the simulation of light-emitting diodes (LEDs) with active regions including ZnO, MgZnO, and BeZnO layers. The impact of different approximations for the electronic structure and the interface polarization charge on the optical properties of bulk ZnO and ZnO/MgZnO quantum wells has been evaluated, and a consistent set of parameters has been used not only for systematic comparison of ZnO/MgZnO and ZnO/BeZnO single quantum well structures but also for the first simulation of a realistic ZnO/BeZnO multiple quantum well LED.