Zn CuInTe and Cd CuInTe : Ab-initio study Optoelectronic properties of the new quaternarychalcogenides Optik

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Optik157(2018)248–258

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Optik

j o u r n a l h o m e p a g e :w w w . e l s e v i e r . d e / i j l e o

Full length article

Optoelectronic properties of the new quaternary

chalcogenides Zn ₂ CuInTe ₄ and Cd ₂ CuInTe ₄ : Ab-initio study

Mohamed Issam Ziane

^a,^∗

, Meftah Tablaoui

^a

, Amar Khelfane

^a

, Moufdi Hadjab

^b

, Hamza Bennacer

^c,d

aResearchCenterinSemi-conductortechnologiesforEnergetic(CRTSE),DivisionofSemi-conductorsCrystallineGrowthand MetallurgicalProcesses(CCPM/CSM),02BdFrantzFanon,BP.140,Algiers,Algeria

bThinFilmsDevelopmentandApplicationsUnitUDCMA,Setif−ResearchCenterinIndustrialTechnologiesCRTI,P.O.Box64,Cheraga 16014,Algiers,Algeria

cElaborationandCharacterizationPhysicalMechanicsandMetallurgicalofMaterial,Laboratory,ElectricalEngineeringDepartment, UniversityofMostaganem27000,Algeria

dUniversityofMsila,FacultyofTechnology,28000,Algeria

a r t i c l e i n f o

Articlehistory:

Received24September2017 Accepted14November2017

Keywords:

DFT

Quaternarytellurides Enthalpyofformation Bandgap

Absorptioncoefficient

a b s t r a c t

Inordertoexploitthefundamentalpropertiesofthenewtelluridesquaternarydiamond- likestructureZn2CuInTe4andCd2CuInTe4,firstprinciplesinvestigationintheframework oftheFull-PotentialLAPWschemehavebeencarriedoutforthatpurpose.Weusedthe WuandCohengeneralizedgradientapproximation(GGA-WC)tocalculatetheoptimized structurethatcorrespondstotheglobalminimaoftheenergy.Enthalpyofformationshows thatthemoststablestructuresaretherelaxedones.TheEV-GGAandtheTB-mBJapprox- imationswerealsousedforelectronicandopticalproperties.Theequilibriumelectronic parametersfoundareingoodagreementwiththepreviousresults.Therealandthecient,the optimaginarypartsofthedielectricfunction,therefractiveindex,theextinctioncoeffiical conductivity,theabsorptioncoefficient,thelossfunctionandthereflectivityarereviewed inthelargespectralrangeofphotonenergy.Thepresentstudydemonstratesavarietyof novelelectronicandopticalproperties,whichmakethesecompoundshighlypromisingfor optoelectronicmaterials.

1. Introduction

Bringbythedesiretofindothermaterialswithneworimprovedproperties,computationalphysicsformaterialsquickly emergedasaverypromisingtoolusedinthismaterialsscience.Allindicationsarethatthistrendwillcontinuetoaccel- erateandthatprogressinmanyareaswillincreasinglydependonthedevelopmentofnewconceptsandnewcalculation techniques.Overthepastfewyears,theimprovementofcomputationaltechniqueshasmadeuspossibletodiscovera varietyofcompoundswithdifferentlatticesparameters,variedbandgapenergyandinterestingopticalpropertiesforthe developmentofnewdevicesforamultitudeofoptoelectronicapplications.

Materialsscienceisafieldthatischangingataveryfastpaceandcurrentlygivesverypromisingresultslookingatthe scalemanometric.Itisdrivenbythedesiretofindothermaterialswithneworimprovedproperties.Thecontributionof

∗ Correspondingauthor.

E-mailaddress:issam1308@yahoo.fr(M.I.Ziane).

https://doi.org/10.1016/j.ijleo.2017.11.084