Heteroepitaxy of I-VII materials on III-V substrates

We predict, on the basis of ab initio total energy calculations, that epitaxial growth of I-VII compounds on III-V substrates can be accomplished. We suggest specific combinations of I-VII materials and III-V substrates that minimize lattice mismatch and structural energy cost and show that the interface dipole can be minimal. This makes zinc-blende I-VII materials potential candidates for passivating layers, solid-state laser applications, III-V window material, and hole traps.