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

Handle URI:
http://hdl.handle.net/10754/561533
Title:
First-principles calculations of structural, electronic and optical properties of CdxZn1-xS alloys
Authors:
Noor, Naveed Ahmed; Ikram, Nazma; Ali, Sana Zulfiqar; Nazir, Safdar; Alay-E-Abbas, Syed Muhammad; Shaukat, Ali
Abstract:
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.
KAUST Department:
Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program
Publisher:
Elsevier
Journal:
Journal of Alloys and Compounds
Issue Date:
Oct-2010
DOI:
10.1016/j.jallcom.2010.07.197
Type:
Article
ISSN:
09258388
Appears in Collections:
Articles; Physical Sciences and Engineering (PSE) Division; Materials Science and Engineering Program

Full metadata record

DC FieldValue Language
dc.contributor.authorNoor, Naveed Ahmeden
dc.contributor.authorIkram, Nazmaen
dc.contributor.authorAli, Sana Zulfiqaren
dc.contributor.authorNazir, Safdaren
dc.contributor.authorAlay-E-Abbas, Syed Muhammaden
dc.contributor.authorShaukat, Alien
dc.date.accessioned2015-08-02T09:13:38Zen
dc.date.available2015-08-02T09:13:38Zen
dc.date.issued2010-10en
dc.identifier.issn09258388en
dc.identifier.doi10.1016/j.jallcom.2010.07.197en
dc.identifier.urihttp://hdl.handle.net/10754/561533en
dc.description.abstractStructural, 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.en
dc.publisherElsevieren
dc.subjectElectronic and optical propertiesen
dc.subjectFirst-principles calculationsen
dc.subjectMixed binary semiconductorsen
dc.titleFirst-principles calculations of structural, electronic and optical properties of CdxZn1-xS alloysen
dc.typeArticleen
dc.contributor.departmentPhysical Sciences and Engineering (PSE) Divisionen
dc.contributor.departmentMaterials Science and Engineering Programen
dc.identifier.journalJournal of Alloys and Compoundsen
dc.contributor.institutionDepartment of Physics, University of the Punjab, Quaid-e-Azam Campus, 54590 Lahore, Pakistanen
dc.contributor.institutionDepartment of Physics, GC University, Allama Iqbal Road, Faisalabad 38000, Pakistanen
dc.contributor.institutionDepartment of Physics, University of Sargodha, Sargodha 40100, Pakistanen
kaust.authorNazir, Safdaren
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