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1、ElectronicbandstructuresofGe1xSnxsemiconductors:Afirst-principlesdensityfunctionaltheorystudyMing-HsienLee,Po-LiangLiu,Yung-AnHong,Yen-TingChou,Jia-YangHong,andYu-JinSiaoCitation:JournalofAppliedPhysics113,063517(2013);doi:10.1063/1.4790362Viewonline:http://dx.doi.org/10.1063/1.4790362ViewTableofCon
2、tents:http://scitation.aip.org/content/aip/journal/jap/113/6?ver=pdfcovPublishedbytheAIPPublishingAdvertisement:[Thisarticleiscopyrightedasindicatedintheabstract.ReuseofAIPcontentissubjecttothetermsat:http://scitation.aip.org/termsconditions.Downloadedto]IP:222.178.10.253On:Thu,31Oct201305:49:40JOUR
3、NALOFAPPLIEDPHYSICS113,063517(2013)ElectronicbandstructuresofGe12xSnxsemiconductors:Afirst-principlesdensityfunctionaltheorystudy12,a)222Ming-HsienLee,Po-LiangLiu,Yung-AnHong,Yen-TingChou,Jia-YangHong,2andYu-JinSiao1DepartmentofPhysics,TamkangUniversity,Tamsui,Taipei,Taiwan2512GraduateInstituteofPre
4、cisionEngineering,NationalChungHsingUniversity,Taichung,Taiwan402(Received17September2012;accepted21January2013;publishedonline13February2013)Weconductfirst-principlestotal-energydensityfunctionalcalculationstostudythebandstructuresinGe1xSnxinfraredsemiconductoralloys.Thenorm-conservingoptimizedpseu
5、dopotentialsofGeandSnhavebeenconstructedforelectronicstructurecalculations.Thecomposition-bandgaprelationshipsinGe1xSnxlatticesareevaluatedbyadetailedcomparisonofstructuralmodelsandtheirelectronicbandstructures.ThecriticalSncompositionrelatedtothetransitionfromindirect-todirect-gapinGe1xSnxalloysi
6、sestimatedtobeaslowasx0.016determinedfromtheparametricfit.OurresultsshowthatthecrossoverSnconcentrationoccursatalowercriticalSnconcentrationthanthevaluespredictedfromtheabsorptionmeasurements.However,earlyresultsindicatethatthereliabilityofthecriticalSnconcentrationfromsuchmeasurementsishardtoestabl
7、ish,sincetheindirectgapabsorptionismuchweakerthanthedirectgapabsorption.WefindthatthedirectbandgapdecreasesexponentiallywiththeSncompositionovertherange00.375,inv
