First-principles calculations of structural, electronic and optical properties of CdxZn1-xS alloys

Naveed Ahmed Noor, Nazma Ikram, Sana Zulfiqar Ali, Safdar Nazir, Syed Muhammad Alay-E-Abbas, Ali Shaukat

Research output: Contribution to journalArticlepeer-review

88 Scopus citations


Structural, electronic and optical properties of ternary alloy system CdxZn1-xS have been studied using first-principles approach based on density functional theory. Electronic structure, density of states and energy band gap values for CdxZn1-xS are estimated in the range 0 ≤ x ≤ 1 using both the standard local density approximation (LDA) as well as the generalized gradient approximations (GGA) of Wu-Cohen (WC) for the exchange-correlation potential. It is observed that the direct band gap EgΓ-Γ of CdxZn1-xS decreases nonlinearly with the compositional parameter x, as observed experimentally. It is also found that Cd s and d, S p and Zn d states play a major role in determining the electronic properties of this alloy system. Furthermore, results for complex dielectric constant ε(ω), refractive index n(ω), normal-incidence reflectivity R(ω), absorption coefficient α(ω) and optical conductivity σ(ω) are also described in a wide range of the incident photon energy and compared with the existing experimental data. © 2010 Elsevier B.V. All rights reserved.
Original languageEnglish (US)
Pages (from-to)356-363
Number of pages8
JournalJournal of Alloys and Compounds
Issue number2
StatePublished - Oct 2010

Bibliographical note

KAUST Repository Item: Exported on 2020-10-01

ASJC Scopus subject areas

  • Materials Chemistry
  • Mechanics of Materials
  • Metals and Alloys
  • Mechanical Engineering


Dive into the research topics of 'First-principles calculations of structural, electronic and optical properties of CdxZn1-xS alloys'. Together they form a unique fingerprint.

Cite this