First principles calculations of Cd and Zn chalcogenides with modified Becke-Johnson density potential

Gurel H. H., AKINCI O., Unlu H.

SUPERLATTICES AND MICROSTRUCTURES, vol.51, no.5, pp.725-732, 2012 (SCI-Expanded) identifier identifier

  • Publication Type: Article / Article
  • Volume: 51 Issue: 5
  • Publication Date: 2012
  • Doi Number: 10.1016/j.spmi.2012.02.010
  • Journal Indexes: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Page Numbers: pp.725-732
  • Istanbul Technical University Affiliated: Yes


In this work, we present first principles calculations based on a full potential linear augmented plane-wave method (FP-LAPW) to calculate structural and electronic properties of CdX and ZnX (X = S, Se, Te) based II-VI chalcogenides. First principles calculations using the local density approximation (LDA) and the related generalized gradient approximation (GGA) lead to a severe underestimate of the band gap. The proposed model uses various exchange-correlation potentials (LSDA, GGA and MBJLDA) to determine band gaps and structural properties of semiconductors. We show that using modified Becke-Johnson (MBJLDA) density potential leads to a better agreement with experimental data for band gaps of Cd and Zn based semiconductors. (c) 2012 Elsevier Ltd. All rights reserved.