INFLUENCE OF PRESSURE ON THE ELECTRONIC ENERGY STRUCTURE OF CADMIUM SULPHIDE CRYSTAL WITH ZINCBLENDE STRUCTURE

Cadmium sulfide (CdS) crystal is a representative of A(II)B(VI) crystal group and exhibits typical semiconductor behavior. CdS crystal can exist in either zinc-blende or hexagonal (wurtzite) structures under normal conditions, depending on the growth conditions. These crystals remain an important research field because of their wide application in various fields of optoelectronic devices. From this point of view, the study of structural properties and the dynamics of electronic spectra of CdS crystal under the action of external pressures is of fundamental interest for studying the process of stabilization in compounds. We have investigated the effect of pressure on the electronic band structure of CdS crystal using the density functional theory. In this approach, the generalized gradient approximation (GGA) and the Purdue-Burke-Ernzerhof (PBEsol) parameterization were used for the exchange-correlation potential calculation. The ground-state properties were determined for the bulk material (CdS) in zinc blende structure. Structural and electronic properties were studied in the range of hydrostatic pressures between 0 and 90 GPa. The electron band-energy structure and density of states were calculated at different pressures. The equilibrium structural parameters, bulk modules and bandgaps were calculated and compared with the available experimental data and other theoretical results. The effect of pressure on the energy gap, total energy, and lattice parameters of CdS crystal has been determined and compared with other known data.