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Optik159(2018)229–244

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Optik

jo u r n al h om ep ag e :w w w . e l s e v i e r . d e / i j l e o

Original research article

First principles investigation of optoelectronic properties of ZnXP ₂ (X = Si, Ge) lattice matched with silicon for tandem solar cells applications using the mBJ exchange potential

Hamza Bennacer

, Abdelkader Boukortt

, Said Meskine

, Moufdi Hadjab

, Mohamed Issam Ziane

, Ali Zaoui

aUniversityofM’sila,FacultyofTechnology,28000,M’sila,Algeria

bElaborationandCharacterizationPhysicalMechanicsandMetallurgicalofMaterial,Laboratory,ECP3M,ElectricalEngineering Department,FacultyofSciencesandTechnology,AbdelhamidIbnBadisUniversity,Mostaganem,27000,Algeria

cThinFilmsDevelopmentandApplicationsUnitUDCMA,Setif-ResearchCenterinIndustrialTechnologiesCRTI,Algiers,Algeria

dResearchCenterinSemi-conductorTechnologiesforEnergetic(CRTSE),DivisionofSemi-conductorsCrystallineGrowthand MetallurgicalProcesses(CCPM/CSM),Algiers,Algeria

eLaboratoiredephysiquecomputationnelledesmatériaux(LPCM),UniversitéDjillaliLiabès,SidiBel-Abbès,22000,Algeria

a r t i c l e i n f o

Articlehistory:

Received29December2017 Accepted21January2018

Keywords:

FP-LAPW mBJ Chalcopyrite

Electronicbandstructure Linearopticalproperties

a b s t r a c t

II-IV-V2materialsareattractivecompoundsforoptoelectronic,photonicandphotovoltaic applicationsduetotheirvaluableternarychemistry.Aprimarytechnologicalchallenge inphotovoltaicsistofindanddevelopalatticematchedefficientmaterialtobe used incombinationwithsiliconfortandemsolarcells.ZnSiP2andZnGeP2chalcopyritesare promisingsemiconductorsthatcouldsatisfythesecriteria.Particularly,ZnSiP2isknownto havebandgapenergyof∼2eVandalatticemismatchwithsiliconof0.5%.Inthiswork,the firstprinciplecalculationshavebeenperformedtoinvestigatethestructural,electronicand opticalpropertiesofZnSiP2andZnGeP2inchalcopyritestructurewithintheFullPotential- LinearizedAugmentedPlaneWave(FP-LAPW)methodbasedontheDensityFunctional Theory(DFT)asimplementedinWIEN2Kcode.ThelocalDensityapproximation(LDA)of PerdewandWangwasusedasexchange-correlationpotentialtocalculatethestructural proprieties.Furthermore,therecentlymodifiedBecke-Johnson(mBJ)functionalofTran andBlahawasalsoemployedtocomputetheelectronicandopticalpropertiesinorderto getbestvaluesofthebandgapenergyandsomebetterdegreeofprecision.Thecomplex dielectricfunction,thecomplexrefractiveindex,reflectivity,absorptioncoefficient,andthe opticalconductivitywerecalculatedtoillustratethelinearopticalpropertiesofbothcom- poundsZnSiP2andZnGeP2.Atlast,theobtainedresultsindicatethatZnSiP2andZnGeP2

areattractivematerialsinoptoelectronicdevicesespeciallyasalatticematchedmaterial withsiliconfortandemsolarcellsapplications.

©2018ElsevierGmbH.Allrightsreserved.

∗ Correspondingauthorat:UniversityofM’sila,FacultyofTechnology,28000,M’sila,Algeria.

E-mailaddress:hamza.bennacer28@yahoo.fr(H.Bennacer).

https://doi.org/10.1016/j.ijleo.2018.01.079

0030-4026/©2018ElsevierGmbH.Allrightsreserved.

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