First principle study of the structural, electronic, vibrational, thermodynamic, linear and nonlinear optical properties of zinc-blende ZnSe and ZnTe semiconductors

Abstract

The first principle investigations of the structural, electronic, linear and nonlinear response properties of the zinc-blende ZnSe and ZnTe are performed based on the density functional theory using a plane-wave pseudopotential approach. The Born effective charges, piezoelectric tensor, phonon frequencies, LO–TO splitting and thermal properties of these compounds are calculated using a linear response method within the density functional theory framework. The macroscopic dielectric function is calculated in the response of the many body effects within the Bethe-Salpeter approach using the Tam-Dancoff approximation. The nonlinear response properties to atomic displacements and electric fields are investigated within the density functional perturbation theory framework based on the 2n+1 theorem as implemented by the ABINIT software. After the calculation of the Kohn–Sham electronic band structures, the correction of the energy band gap is computed using the GW approximation within the many-body perturbation theory framework (MBPT). The results are in excellent agreement with the available experimental and other theoretical results. © 2019 Elsevier B.V.