Band Structure of Cubic and Hexagonal ZnS (APW Method)

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Abstract
The band structures of cubic and hexagonal ZnS are calculated using the APW method. For cubic ZnS good agreement is found between transitions resulting from the theoretical band structure and optical measurements. The interpretation of the reflectivity measurements using the theoretical band structure differs somewhat from the interpretation given by Cardona and Harbeke [2]. The effective mass of the conduction band edge in the theoretical band structure is in excellent agreement with the value found experimentally. The wurtzite structure has lower symmetry and therefore the convergence of the APW approach is not as good for the hexagonal structure as for cubic ZnS. Nevertheless the relationship between the band structures along the (001) axis of hexagonal ZnS and along the (111) axis of cubic ZnS can be seen.