FirstprinciplesstudyonelectronicstructureandopticalpropertiesofSrI2andSrI2∶Eu

FirstprinciplesstudyonelectronicstructureandopticalpropertiesofSrI2andSrI2∶Eu.pdf
Basedonthefirstprincipleofdensityfunctionaltheory,westudythebandstructure,electrondensityandopticalpropertiesofSrI2andSrI2∶Eucrystals.Theexchangeandcorrelationpotentialiscalculatedusingthefirstprincipleofgeneralizedgradientapproximation(GGA).OurresearchresultsshowthatthecrystalvolumeofSrI2afterdopinghasdecreased;SrI2andSrI2∶Eucrystalshavebandgapsof3.909eVand0.398eV,respectively,indicatingthattheelectronsafterdopingtransitionfromthevalencebandtotheconductionbandrequirelessenergy.Judgingfromthedistributionofstatedensity,thepeakwidthofthevalencebandneartheFermilevelincreases,andtheEudopingaddsasmallpeaktothevalencebandneartheFermilevel.Thesephenomenashowthatdopingcanproducemorevisiblescintillatingphotonswhenexposedtothesameradiation.SrI2andSrI2∶Eu:theblueshiftoccurredontheabsorptionedge,themixingreducedtheabsorptionoflowenergyphotonsinthecrystalasawhole.Atthesametime,inthehigh-energyarea,theabsorptioncoefficientrisesfrom110000cm-1to130000cm-1,anddopingwithEuincreasesthedetectionefficiencyofthescintillation.Thisstudycanexplaintheincreaseddetectionefficiencyofdopedscintillation.TheresearchinthispaperprovidesthetheoreticalbasisforthestudyofthemechanismofSrI2emission,andalsoprovidesthetheoreticalreferencefortheresearchofSrI2doping.
作者：ZHENGHaoLIUFangHangYuanXiaopingOuyang
作者单位：BeijingKeyLaboratoryofPassiveSafetyTechnologyforNuclearEnergy,SchoolofNuclearScienceandEngineering,NorthChinaElectricPowerUniversity,Beijing102206,China
母体文献：第二届射线成像新技术及应用研讨会论文集
会议名称：第二届射线成像新技术及应用研讨会  
会议时间：2018年11月2日
会议地点：合肥
主办单位：中国光学工程学会,国家自然科学基金委
语种：chi
分类号：
关键词：SrI2  doping  firstprinciple
在线出版日期：2021年9月13日
基金项目：
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