Complete structure and cation orientation in the perovskite photovoltaic methylammonium lead iodide between 100 and 352 K

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1、ChemCommViewArticleOnlineCOMMUNICATIONViewJournalCompletestructureandcationorientationintheperovskitephotovoltaicmethylammoniumleadCitethis:DOI:10.1039/c4cc09944ciodidebetween100and352K†Received12thDecember2014,aabacAccepted22ndJanuary2015MarkT.Weller,*OliverJ.We

2、ber,PaulF.Henry,AntoniettaM.DiPumpoandcThomasC.HansenDOI:10.1039/c4cc09944cwww.rsc.org/chemcommThemethylammoniumcationin[CH3NH3]PbI3demonstratesincreasingthemethylammoniumcationremainedunclear.Notethat7+positionaldisorderonheatingfrom100Kto352K.InthetetragonalSwa

3、insonetal.couldnotdefinitivelyextractthe[CH3ND3]phase,stablebetween165Kand327K,thecationisdisorderedovercationpositioninthetetragonalphaseofCH3ND3PbBr3butthedatasuggestedC–Norientationtowardsoralongh001iorh110i.foursitesdirectedtowardthefacesofthedistortedcubic[

4、PbI3]frameworkandmigratestowardsthecavitycentrewithincreasingTheorthorhombicphase,foundbelow165K,hadbeenoriginallytemperature.modelledinthespacegroupPna21;howeverthiswasreclassifiedintoPnmaasaresultofthepowderneutrondiffraction(PND)7Thehybridperovskitephasemethyl

5、ammoniumleadiodidedataobtainedfromCH3ND3PbBr3at11K.TheC–Nbondwas(MAPbI3)hasattractedincreasingamountsofscientificatten-foundtolienormaltotheb-axis,withtheC-Nvectortionsinceitsidentificationasahighlyefficientandlowcostalternatinginneighbouringunitcellsalongthisaxisd

6、irection.1photovoltaicmaterial.DeviceefficiencieshaverapidlyrisentoThetetragonaltocubicphasetransitionhasbeeninvestigated254142817.9%,whilesignificantquestionsstillremainregardingtheusingbothPXDandSXD.NandHNMRdatahaveshowndevicephysics,especiallythedynamicresponseu

7、nderworkingthattherateofreorientationoftheMAcationinthecubicphase3conditions,andalsothefundamentalstructuralpropertiesapproachesthatofafreelyrotatingMAiononthepicosecondofthematerialasabulksolidanddynamicallyinoperando.timescale,whileforthetetragonalphasethisrota

8、tionisincreas-FullstructuraldefinitionofthephasesofMAPbI3hasbeeninglyarrested,withMAcationsdistributedovereightdisorderedhinderedbytheinherentcomplexityofthehy