7187379870

All submissions of the EM system will be redirected to Online Manuscript Submission System. Authors are requested to submit articles directly to Online Manuscript Submission System of respective journal.

Abstract

Theoretical calculations of structural, electronic and optical properties of CaxZn1-xS alloys

Author(s): Bin Amin, Safdar Nazir, Nazma Ikram, Iftikhar Ahmad, Yasir Saeed, Suneela Arif

The structural, electronic and optical properties of CaxZn1-xS in B3 phase are investigated in order to see the effect of addition ofCa in ZnS in the range 0  1. For this purpose, first principle density functional calculations, using full potential linearized augmented plane wave (FP-LAPW) method, have been used. The equilibriumstructural parameters for CaxZn1-xS are obtained fromthe total energyminimization calculationswith respect to volume. The electronic structure and the density of states for CaxZn1-xS are calculated and analyzed in terms of the contribution of Zn s and d, S s and Ca p and d states. Optical properties such as complex dielectric constants (), refractive index (n), extinction coefficient (k), normal-incidence reflectivity (R), absorption coefficient (), and optical conductivity (), are also calculated and analyzed in the incident photon energy range 0-50 eV. It is found that the direct bandgap  g varies from2.2 eV to 3.7 eV as x varies from0 to 1 and the optical properties of CaxZn1-xS also changes accordingly.


Share this       
Google Scholar citation report
Citations : 468

Materials Science: An Indian Journal received 468 citations as per Google Scholar report

Indexed In

  • CASS
  • Google Scholar
  • Open J Gate
  • China National Knowledge Infrastructure (CNKI)
  • Cosmos IF
  • Directory of Research Journal Indexing (DRJI)
  • Secret Search Engine Labs
  • ICMJE

View More

Flyer