Electron band structure of α-ZnIn2S4 and related polytypes

Abstract Pseudopotential calculations have been carried out for the α, β and γ polytypic forms of the layer semiconductor ZnIn 2 S 4 , respectively, corresponding to space groups C 5 3 v , C 1 3 v and D 3 3 d . The required form factors are consistent with those used in our previous calculations for ZnS and CdIn 2 S 4 . The band structure of the α phase, the only one up to now for which optical data are available, compares quite satisfyingly with very recent photoemission and reflectivity experimental data. The computed band structures of the β and γ phases are very alike; on the contrary, interesting differences exist between these structures and the α phase which could easily be verified by experimental investigations.