TheoreticalinvestigationofCu-containingmaterialswithdifferent valencestructuretypes:BaCu2S2, Li2CuSb, andLiCuS

Faculty Science Year: 2023
Type of Publication: ZU Hosted Pages:
Authors:
Elsaid Mahmoud Ahmed ebrahem
Journal: Journal ofPhysicsandChemistryofSolids Elsevier Volume:
Keywords : TheoreticalinvestigationofCu-containingmaterialswithdifferent valencestructuretypes:BaCu2S2, Li2CuSb, andLiCuS    
Abstract:
Optoelectronicsresearchrequirescheapmaterialswithabroadspectrumofoptical,electronic,and structural properties.TheclassofHeuslercompoundsandternarystructuresprovidemanypossibilities for finding alternativegroupIVandIII–V semiconductorcompounds.Thisstudyintroduceswiderband gap materialsforuseinsolarcellsasanalternativetocadmiumsulfide bufferlayers.Thebufferlayeris inserted betweentheabsorberlayer(p-type)andthetransparentwindowlayer(n-type)toenhancethe maximum amountoflighttransmission.Reasonablecalculationsarereportedforthebandgapsof copper-containingmaterials:LiCuS,BaCu2S2, andLi2CuSb. Previousopticalanalysismeasurementsof these films determinedthatthebandgapswere1.8and1.9eVforBaCu2S2 and LiCuS,respectively.In general,semiconductorcompoundshavebeenstudiedtheoretically,buttherearemajordifferences between theexperimentalandtheoreticallycalculatedbandgaps.Asuitablecalculationmethodfor semiconductor compoundsisdescribedinthisstudy.Forthe first time,calculationsbasedontheEngel and Voskomethodareintroducedforthesesemiconductorcompounds.Thismethodyieldsbandgaps that arecomparabletotheexperimentalvalues,whichfacilitatethedevelopmentofmicroscopic analysesofthesecompounds.Directbandgapsof1.15and1.7eVwereobtainedforBaCu2S2 and LiCuS, respectively,whereastheindirectbandgapwas0.7eVforLi2CuSb
    
     
 
       

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