Low-Cost Computing of the Thermophysical Properties of Organic – Inorganic Halide Perovskites by Density Functional Theory Combined wit

Low-Cost Computing of the Thermophysical Properties of Organic – Inorganic Halide Perovskites by Density Functional Theory Combined wit

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时间:2022-06-27

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1、SupportingInformationLow-CostComputingoftheThermophysicalPropertiesofOrganic–InorganicHalidePerovskitesbyDensityFunctionalTheoryCombinedwiththeThree-DimensionalReferenceInteractionSiteMethodTomoyasuYokoyama1,2,SatoruOhuchi1,TaisukeMatsui1,YukihiroKaneko1,Ta-kaoSasagawa21TechnologyDivision,

2、PanasonicCorporation,3-1-1Yagumo-nakamachi,MoriguchiCity,Osaka570-8501,Japan2LaboratoryforMaterialsandStructures,TokyoInstituteofTechnology,4259Nagatsuta,Midori-ku,Yokohama,Kanagawa226-8503,JapanCorrespondingAuthorTomoyasuYokoyama,yokoyama.tomoyasu@jp.panasonic.comS1DetailedCalculationMeth

3、odFortheDFT/3D-RISMapproach,theinteractionbetweentheorganicmoleculesandinorganiccagesisdescribedbyaclassicalforcefieldmodeledbytheLennard-Jones(LJ)potentialandpointcharges.Thus,itisnecessarytodeterminetheparametersoftheLJpotential(εαandσα).Wecomparedtwoforcefields,thegeneralAMBERforcefield

4、(GAFF)andtheall-atomoptimizedpotentialsforliquidsimulations(OPLS-AA)forcefieldobtainedbytheACPYPEcode,andinvestigatedtheeffectoftheLJparametersonthepropertiesofcubicMAPbI3.TheresultsareshowninFiguresS1.Theelectronicdensityofstatesandbandstructuresobtainedusingthetwodifferentforcefieldsshow

5、edlittledifferencewhenthelatticeconstantswerethesame.However,whentheGAFFandOPLS-AAforcefieldswereused,thelatticeconstantsoftheoptimizedMAPbI3were6.39and6.43Å,respectively,asshowninFigureS1(g).Thus,GAFFwasusedinthisworkbecausethelatticeconstantobtainedusingGAFFwasclosetotheexperimentalvalue

6、ofMAPbI3.S2(a)(b)gaffopls-aa0.020.020.00.0(e/bohr3)(e/bohr3)(c)(d)teteta1)ta1-)sf-.sf.o.fuo.fuyit1-MAPbIyit1-MAPbIsV3sVe3ne(ne(eDDEnergy(eV)Energy(eV)(e)(f)))VVe(e(yygrgreennEE(g).).f/uVem(ygreneltaoTexp.Latticeparameter(Å)S3FigureS1.RISMchargedensitydistributionoftheMAcationonthe(001)plan

7、eincubicMAPbI3obtainedbyDFT/3D-RISMusing(a)GAFFand(b)OPLS-AA.ElectronicdensityofstatesofcubicMAPbI3obtainedbyDFT/3D-RISMusing(c)GAFFand(d)OPLS-AA.BandstructuresofcubicMAPbI3obtainedbyDFT/3D-RISMusing(c)GAFFand(d)OPLS-AA.Theoriginoftheenergyissetatthevalenceban

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