Effect of pressure on the structural and electronic properties of ZnS

Abstract EN

We study the electronic and structural properties of zinc-sulphide (ZnS) under high pressure, using large unit cell method.

We employ intermediate neglect of differential overlap calculations, with appropriate corrections to the band gap and zero point energy to the cohesive energy.

The results are in reasonable agreement with available experimental data.

The applied pressure on zinc-sulphide causes the following effect ; an increase of the band gap, the valence bandwidth and the cohesive energy, and a decrease of the conduction bandwidth.

This model predicts a decrease of the electronic occupation probability for the s and p orbital of sulfur with an increase of this probability for the s-orbital of zinc with the increase of pressure.