Intensity of optical absorption close to the band edge in strained ZnO films

Besides other one of the remarkable properties making wurtzite ZnO such an interesting material is its large exciton binding energy of about 60 meV, leading to stable excitons at room-temperature. Also, the Curie temperature of this wide-gap material has been predicted to lie above room temperature, making ZnO alloyed with magnetic ions a possible material for spintronics applications. One big challenge in the fabrication of ZnO-based heterostructure devices is the lattice mismatch between the ZnO films and the substrates and the different thermal expansion coefficients inducing biaxial strain. This work reports on the electronic band structure of biaxially strained ZnO for strains along the a- or the c-axis ranging from −1% to 1%, as calculated by means of the empirical pseudopotential method. Thereby, we also account for relativistic effects in the form of the spin-orbit interaction, as well as for the energy dependence of the crystal potential through the use of nonlocal model potentials. Moreover, the application of a variable plane wave basis set allows us to directly obtain the strain-induced variations of the electronic and the optical properties of wurtzite ZnO.