Understanding misfit strain releasing mechanisms via molecular dynamics simulations of CdTe growth on {112}zinc-blende CdS

Molecular dynamics simulations have been used to analyse microstructures of CdTe films grown on {112} surfaces of zinc-blende CdS. Interestingly, CdTe films grow in ⟨331⟩ orientations as opposed to ⟨112⟩ epitaxial orientations. At the CdTe-{331}/CdS-{112} interface, however, there exists an axis that is parallel to the ⟨110⟩ orientation of both CdS and CdTe. It is the direction orthogonal to this ⟨110⟩ that becomes different, being ⟨116⟩ for CdTe and ⟨111⟩ for CdS, respectively. Missing CdTe-{110} planes are found along the ⟨110⟩ axis, suggesting that the misfit strain is released by the conventional misfit dislocation mechanism along this axis. In the orthogonal axis, the misfit strain is found to be more effectively released by the new grain orientation mechanism. Our finding is supported by literature experimental observations of the change of growth direction when Cd0.96Zn0.04Te films are deposited on GaAs. Analyses of energetics clearly demonstrate the cause for the formation of the new orientation, and the insights gained from our studies can help understand the grain structures experimentally observed in lattice mismatched systems.