Electronic properties of cubic ScGaAs and ScGaN ternaries and superlattices

The electronic properties of both ScxGa1−xAs and ScxGa1−xN ternary alloy and superlattice systems are investigated within the first-principles full-potential linear muffin-tin orbitals method (FPLMTO) in its atomic sphere approximation (ASA) using the technique of empty spheres, which allows an accurate treatment of the interstitial regions. The phase transition from the rocksalt (B1) to the zinc blende (B3) structure is investigated and the possibility of zinc blende/zinc blende GaN/ScxGa1−xN and GaAs/ScxGa1−xAs superlattices is expected. Wide and direct gaps are found to be possible in these systems, predicting them as good candidates for optoelectronic applications.