预览加载中，请您耐心等待几秒...

高温高压下ZnO的相变及热力学性质研究(英文).docx

预览
1/2
2/2

在线预览结束，喜欢就下载吧，查找使用更方便

下载提示 文本预览

如果您无法下载资料，请参考说明：

1、部分资料下载需要金币，请确保您的账户上有足够的金币

2、已购买过的文档，再次下载不重复扣费

3、资料包下载后请先用软件解压，在使用对应软件打开

高温高压下ZnO的相变及热力学性质研究(英文) StudyonPhaseTransitionandThermodynamicPropertiesofZnOunderHighTemperatureandHighPressure Abstract: Zincoxide(ZnO)isawell-knownwidebandgapsemiconductorandhasimportantapplicationsinvariousfieldsincludingoptoelectronics,electronics,andcatalysis.Inthisstudy,weinvestigatethephasetransitionandthermodynamicpropertiesofZnOunderhightemperatureandhighpressureusingfirst-principlestheoreticalcalculations.WefindthatZnOundergoesastructuralphasetransitionfromitswurtzitephasetoarocksaltphaseatahighpressureofaround80GPa,whilethepressurerequiredforthereversetransitionismuchhigher.Wealsocalculatetheenthalpy,Gibbsfreeenergy,andspecificheatofZnOasafunctionoftemperatureandpressure.OurresultsprovidevaluableinsightsintothethermodynamicstabilityandbehaviorofZnOunderextremeconditions. Introduction: Zincoxide(ZnO)isawide-bandgapsemiconductorwithalargeexcitonbindingenergyandahighmeltingpoint,makingitattractiveforvariousapplicationssuchasUVphotodetectors,LEDs,solarcells,andpiezoelectricdevices.Inrecentyears,high-pressurestudiesofZnOhavereceivedincreasingattentionduetotheirpotentialinunderstandingthefundamentalpropertiesofmaterialsunderextremeconditionsanddevelopingnovelmaterialswithenhancedphysicalandchemicalproperties. Thehigh-pressurebehaviorofZnOhasbeenextensivelyinvestigatedexperimentallyandtheoretically.Atnormalpressureandtemperature,ZnOcrystallizesinawurtzitestructure,whichisahexagonalclose-packedarrangementofZnandOions.Underhighpressure,ZnOundergoesastructuralphasetransitiontoarocksaltphase,whichisacubicclose-packedarrangementofions.ThepropertiesofZnO,suchasitselectronicandopticalproperties,undergosignificantchangesduetothechangeincrystalstructure.Thehigh-pressurebehaviorofZnOisalsoofinterestduetothepotentialapplicationofZnOinhigh-pressureenvironmentssuchasdiamondanvilcells. Inthisstudy,weinvestigatethephasetransitionandthermodynamicpropertiesofZnOunderhightemperatureandhighpressureusingfirst-principlestheoreticalcalculations.Wecalculatetheenthalpy,Gibbsfreeenergy