Electronic structure and property of ZnS under high pressure

Abstract

We have calculated the electronic structure of zinc blende structure ZnS under different high pressures by means of plane wave pseudo-potential method(PWP) with generalized gradient approximation (GGA) in this paper. We have found that the lattice constants and bond length decrease with pressure increasing. The charge transfer from S atoms to Zn atoms becomes less, and the covalence nature of Zn-S bond becomes stronger. Secondly, the peak of density of states of Zn atoms and S atoms change to some degree. Furthermore, it has a shifting tendency towards lower energy. On the other hand, ZnS turns from direct band gap to indirect band gap semiconductor when ambient pressure reaches 24GPa. The indirect band gap narrows and the direct band gap widens with pressure increasing.