Modern parameter-free methods to treat single- and two-particle electronic excitations are applied to compute the band structure and the lowest optical transitions of wurtzite ZnO under biaxial strain. The calculations are based on density functional theory with a spatially nonlocal exchange and correlation functional and include spin-orbit interaction. Quasiparticle shifts and excitonic effects are computed. In addition to the band parameters, also their dependence on biaxial strain and the ordering of the A, B, and C excitons are investigated. While the crystal-field splitting is very sensitive to strain, the spin-orbit splittings and the exciton binding energies remain unaffected.
ASJC Scopus subject areas
- Physics and Astronomy (miscellaneous)