Structural parameters, elastic properties and piezoelectric constants of wurtzite ZnS and ZnSe under pressure

•Structural parameters for wurtzite ZnS and ZnSe.•Pressure dependence of elastic properties for wurtzite ZnS and ZnSe.•Pressure dependence of piezoelectric constants for wurtzite ZnS and ZnSe.

The results of first-principles plane-wave-based pseudopotential method calculations of the structural, elastic and piezoelectric parameters are reported for wurtzite mono-chalcogenides ZnS and ZnSe. The elastic constants are calculated from a method based on total energy as a function of strain, whereas the piezoelectric constants are determined from the second mixed derivatives of total energy versus electric field and strain. Generally, a reasonable degree of agreement is obtained between our results and data available in the literature. The pressure dependence of the features of interest has been examined and discussed.