Theoretical investigation of sulfur defects on structural, electronic,and elastic properties of ZnSe semiconductor

(整期优先)网络出版时间:2015-07-17
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Thestructural,electronic,andelasticpropertiesofZnSe1-xSxforthezincblendestructureshavebeenstudiedbyusingthedensityfunctionaltheory.Thecalculationswereperformedusingtheplanewavepseudopotentialmethod,asimplementedinQuantumESPRESSO.Theexchange-correlationpotentialistreatedwiththelocaldensityapproximationpz-LDAfortheseproperties.Moreover,LDA+Uapproximationisemployedtotreatthe"d"orbitalelectronsproperly.AcomparativestudyofthebandgapcalculatedwithinbothLDAandLDA+Uschemesispresented.Theanalysisofresultsshowconsiderableimprovementinthecalculationofbandgap.Theinclusionofcompositionaldisorderincreasesthevaluesofallelasticconstants.Inthisstudy,itisfoundthatelasticconstantsC11,C12,andC44aremainlyinfluencedbythecompositionaldisorder.Theobtainedresultsareingoodagreementwithliterature.