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

Gurel H. H., Akinci O., Unlu H.

SUPERLATTICES AND MICROSTRUCTURES, cilt.51, sa.5, ss.725-732, 2012 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 51 Sayı: 5
  • Basım Tarihi: 2012
  • Doi Numarası: 10.1016/j.spmi.2012.02.010
  • Dergi Adı: SUPERLATTICES AND MICROSTRUCTURES
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Sayfa Sayıları: ss.725-732
  • Anahtar Kelimeler: DFT, LDA, MBJLDA, WIEN2k, II-VI, Cd and Zn chalcogenides, Band gap, Lattice constant, Bulk modulus, Photovoltaics, SEMICONDUCTORS, ENERGY
  • Kocaeli Üniversitesi Adresli: Hayır

Özet

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.