On the application of the tolerance factor toinorganic and hybrid halide perovskites a revisedsystem公差因子的應(yīng)用 無機(jī)鹵化物和混合鹵化物鈣鈦礦：一個(gè)修正 系統(tǒng)_

《On the application of the tolerance factor toinorganic and hybrid halide perovskites a revisedsystem公差因子的應(yīng)用 無機(jī)鹵化物和混合鹵化物鈣鈦礦：一個(gè)修正 系統(tǒng)_》由會員上傳分享，免費(fèi)在線閱讀，更多相關(guān)內(nèi)容在學(xué)術(shù)論文-天天文庫。

1、ChemicalScienceViewArticleOnlineEDGEARTICLEViewJournal

2、ViewIssueOntheapplicationofthetolerancefactortoinorganicandhybridhalideperovskites:arevisedCitethis:Chem.Sci.,2016,7,4548system?aaabcaW.Travis,?E.N.K.Glover,?H.Bronstein,D.O.ScanlonandR.G.Palgrave*Thetolerancefactorisawidelyusedpredict

3、orofperovskitestability.Therecentinterestinhybridperovskitesforuseassolarcellabsorbershasleadtoapplicationofthetolerancefactortothesematerialsasawaytoexplainandpredictstructure.Herewecriticallyassessthesuitabilityofthetolerancefactorforhalideperovskites.Weshowthatthetolerancefactorfailstoa

4、ccuratelypredictthestabilityofthe32knowninorganiciodideperovskites,andproposeanalternativemethod.Weintroducearevisedsetofionicradiiforcationsthatisaniondependent,thisrevisionisnecessaryduetoincreasedReceived15thDecember2015covalencyinmetal–halidebondsforheavierhalidescomparedwiththemetal-o

5、xideand?uoridebondsAccepted1stApril2016usedtocalculateShannonradii.Wealsoemploya2DstructuralmaptoaccountforthesizeCreativeCommonsAttribution3.0UnportedLicence.DOI:10.1039/c5sc04845arequirementsofthehalideanions.Togetherthesemeasuresyieldasimplesystemwhichmayassistinwww.rsc.org/chemicalscie

6、ncethesearchfornewhybridandinorganicperovskites.IntroductionTheperovskitestructurecanbeadoptedbycompoundsofformulaABX3,whereAandBarecationsandXisananion.ItisPredictingthemoststablestructureforagivenchemicalbasedonacubicarrayofcornersharingBX6octahedra,withthecompositionisanongoingchallenge

7、inchemistry,particularlyAsitecationlocatedwithinthecuboctahedralcavities.Anforsolidstatenon-molecularinorganiccompounds.TheadventalternativewaytoviewthestructureisofacubicclosepackedThisarticleislicensedunderaofmoderncomputationalmethodshassignicantlyadvancedAX3arraywiththeBsitecationswit

8、hintheoctahedralholes.Forourabilitytosuccessfullypredictthestructureofapreviouslytheperovskitestructure,themostcommonlyusedandmostunknowncomposition.1,2Thesecomputationalapproaches,successfulgeometricratioistheGoldschmidttolerancefactor,t,denedasfollows:5Open