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Effect of Pressure on the Band Structure of Zinc-Sulphide

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 خالد حنين عباس الخفاجي
5/10/2011 8:21:07 PM
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Effect of Pressure on the Band Structure of Zinc-Sulphide Using LUC-INDO Calculations
 
We study the electronic and structure properties of zinc-sulphide (ZnS) under high pressure, using large unit cell method. We employ intermediate neglect of differential overlap calculation, 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 effect of pressure on zinc-sulphide causes the following effect; an increase of band gap, valence bandwidth and the cohesive energy, and a decrease of the conduction bandwidth.
 
 This model is predicted 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 increase of pressure.

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  • Band Structure - Zinc-Sulphide

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