Open AccessFirst-Principle Study of Zinc Sulfide (Zinc Blende, Rock Salt and Wurtzite): Stability, Phase Transition and Structural Parameters
Author(s) -
Ibrahim Isah,
Mustapha Isah
Publication year - 2020
Publication title -
international research journal of science and technology
Language(s) - English
Resource type - Journals
ISSN - 2707-3955
DOI - 10.46378/irjst.2020.020102
Subject(s) - wurtzite crystal structure , pseudopotential , zinc , zinc sulfide , density functional theory , condensed matter physics , sulfide , phase transition , materials science , chemistry , phase (matter) , crystallography , computational chemistry , physics , metallurgy , organic chemistry
The research investigates the stability, phase transition and structural parameters ofzinc sulfide (Zinc blende, Rock salt and Wurtzite) using first-principle. The studyemploys generalized gradient approximation (GGA) within density functional theory(DFT) in which ultra-soft pseudopotential (Zn.pbe-van.UPFband S.pbe-van_bm.UPFc)were used for both zinc and sulfide respectively. Self-consistent calculation was madeusing cut-off energies of 26Ry (~350 eV) and 180 Ry (~2450eV) for the cut-off wavefunction within the convergence accuracy of ~1mRy with respect to total energy and0.5kbar in case of pressure. The results obtained show that Wurtzite is more stablebecause it has lowest energy among the three structures, there is transition from zincblende to rock salt and from Wurtzite to rock salt with transition pressures of 17.5GPaand 16.9GPa respectively and all the three polymorphs are semi-conductors due totheir band gap.