Chemical and Materials Engineering Vol. 4(3), pp. 46 - 56
DOI: 10.13189/cme.2016.040303
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High Pressure Band Structure and Metallization in Zinc Sulphide


J. Jesse Pius 1, C. Nirmala Louis 2,*
1 Rohini College of Engineering and Technology, India
2 Research Center in Physics, Holy Cross College, India

ABSTRACT

The theoretical investigation of the electronic band structure, density of states and metallization of technologically important semiconductor zinc sulphide (ZnS) under high pressure is obtained using the full potential linear muffin-tin orbital (FP-LMTO) method. The ground state properties and band gap values are compared with the experimental results. Zinc sulphide becomes metal and superconductor under high pressure, but before this they undergo structural phase transition from zinc blende phase to rocksalt phase. The density of states at the Fermi level (N(EF)) is enhanced as the pressure is further increased, which leads to the superconductivity in zinc sulphide. The non-occurrence of metallization and structural phase transition simultaneously in zinc sulphide is also confirmed.

KEYWORDS
Band Structure, Density of States and Metallization

Cite this paper
J. Jesse Pius , C. Nirmala Louis (2016). High Pressure Band Structure and Metallization in Zinc Sulphide. Chemical and Materials Engineering, 4 , 46 - 56. doi: 10.13189/cme.2016.040303.