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A Computational Characterization of 2,2'-bis(trifluoromethyl)-[1,1'-biphenyl]-4,4'-diamine Iodine Dopant for Improving Power-Conversion Efficiency of Perovskite Solar Cells

dc.contributor.authorSlanina, Zdeněk
dc.contributor.authorUhlík, Filip
dc.contributor.authorFeng, Lai
dc.contributor.authorAdamowicz, Ludwik
dc.date.accessioned2023-03-28T09:10:22Z
dc.date.available2023-03-28T09:10:22Z
dc.date.issued2022
dc.identifier.urihttps://hdl.handle.net/20.500.14178/1813
dc.description.abstractThe paper presents ongoing density-functional theory (DFT) computational support to research of hybrid perovskite solar cells to facilitate their understanding at molecular level. Very recently, doping by a iodine salt, namely 2,2'-bis(trifluoromethyl)-[1,1'-biphenyl]-4,4'-diamine iodine BFBAI(2), has been described that improves the power conversion efficiency and enhances device stability. As structural characteristics of BFBAI(2) are not well known, they are supplied here through DFT calculations for both BFBAI(2) monomer and dimer. The geometry optimizations are performed at the M06-2X/3-21G level, and energetics is refined with the M06-2X/Def2QZVP treatment. The dimerization potential-energy change is calculated as -6.2 kcal/mol. BFBAI(2) exhibits highly non-uniform charge distribution, i.e., it is a clearly polar system that can strongly modulate surface conditions when adsorbed. The adsorption-energy gain for BFBAI(2) on CsPbI3 perovskite is DFT evaluated as -13.2 kcal/mol.en
dc.language.isoen
dc.relation.urlhttps://doi.org/10.1149/2162-8777/ac9d2a
dc.rightsCreative Commons Uveďte původ-Neužívejte dílo komerčně-Nezpracovávejte 4.0 Internationalcs
dc.rightsCreative Commons Attribution-NonCommercial-NoDerivativeWorks 4.0 Internationalen
dc.titleA Computational Characterization of 2,2'-bis(trifluoromethyl)-[1,1'-biphenyl]-4,4'-diamine Iodine Dopant for Improving Power-Conversion Efficiency of Perovskite Solar Cellsen
dcterms.accessRightsopenAccess
dcterms.licensehttps://creativecommons.org/licenses/by-nc-nd/4.0/legalcode
dc.date.updated2023-10-02T06:15:37Z
dc.subject.keywordoptoelectronicsen
dc.subject.keywordchemical properties of optoelectronic materialsen
dc.subject.keywordTheory and Modellingen
dc.subject.keywordElectron Devicesen
dc.subject.keywordEnergy Conversion-Photovoltaicsen
dc.relation.fundingReferenceinfo:eu-repo/grantAgreement/UK/PROGRES/Q46
dc.relation.fundingReferenceinfo:eu-repo/grantAgreement/UK/UNCE/SCI/UNCE/SCI/014
dc.relation.fundingReferenceinfo:eu-repo/grantAgreement/MSM/EF/EF15_003/0000417
dc.date.embargoStartDate2023-10-02
dc.type.obd73
dc.type.versioninfo:eu-repo/semantics/publishedVersion
dc.identifier.doi10.1149/2162-8777/ac9d2a
dc.identifier.utWos000882149800001
dc.identifier.eidScopus2-s2.0-85141936055
dc.identifier.obd621574
dc.identifier.rivRIV/00216208:11310/22:10453915
dc.subject.rivPrimary10000::10400::10403
dcterms.isPartOf.nameECS Journal of Solid State Science and Technology
dcterms.isPartOf.issn2162-8769
dcterms.isPartOf.journalYear2022
dcterms.isPartOf.journalVolume11
dcterms.isPartOf.journalIssue11
uk.faculty.primaryId115
uk.faculty.primaryNamePřírodovědecká fakultacs
uk.faculty.primaryNameFaculty of Scienceen
uk.department.primaryId1049
uk.department.primaryNameKatedra fyzikální a makromolekulární chemiecs
uk.department.primaryNameDepartment of Physical and Macromolecular Chemistryen
dc.type.obdHierarchyCsČLÁNEK V ČASOPISU::článek v časopisu::původní článekcs
dc.type.obdHierarchyEnJOURNAL ARTICLE::journal article::original articleen
dc.type.obdHierarchyCode73::152::206en
uk.displayTitleA Computational Characterization of 2,2'-bis(trifluoromethyl)-[1,1'-biphenyl]-4,4'-diamine Iodine Dopant for Improving Power-Conversion Efficiency of Perovskite Solar Cellsen


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