First principle study of structural, electronic, optical and electrical properties of Ga doped ZnO with GGA and mBJ approximations

摘要

PhysicalpropertiesofGalliumdopedZnOinwurtzitephasehasbeenstudied.WehaveusedtheGeneralizedGradientApproximation(GGA)todeterminethestructuralparametersofeachconcentrationofGa.ThemodifiedBecke-JohnsonpotentialTB-mBJhasbeenusedtocalculatethepartialandtotaldensityofstates.Thedielectricfunction,refractiveindex,opticalreflectivity,absorptioncoefficientandtransmittancespectrawerepredictedusingthesamepotential.ThecalculatedenergiesofbandsstructurehasbeenusedwiththeBoltzmanntransportequationtocalculatetheelectricalconductivityofGadopedZnO.Wehaveobservedthatthedonorconcentration,opticalbandgapandelectricalconductivitycanbewidelytunablewiththedopinglevelsofGa.TheresultsofpureanddopedZnOwereinagreementwithexperimentalandothertheoreticalstudies.TheobtainedresultsconfirmthatGadopedZnOisatransparentconductordedicatedforapplicationsinphotovoltaicdevices...