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dc.contributor.authorTian, Jiyu
dc.contributor.authorCordes, David B.
dc.contributor.authorQuarti, Claudio
dc.contributor.authorBeljonne, David
dc.contributor.authorSlawin, Alexandra M. Z.
dc.contributor.authorZysman-Colman, Eli
dc.contributor.authorMorrison, Finlay D.
dc.identifier.citationTian , J , Cordes , D B , Quarti , C , Beljonne , D , Slawin , A M Z , Zysman-Colman , E & Morrison , F D 2019 , ' Stable 6H organic-inorganic hybrid lead perovskite and competitive formation of 6H and 3C perovskite structure with mixed A cations ' , ACS Applied Energy Materials , vol. 2 , no. 8 , pp. 5427-54737 .
dc.identifier.otherORCID: /0000-0002-2813-3142/work/60427075
dc.identifier.otherORCID: /0000-0002-9527-6418/work/60427079
dc.identifier.otherORCID: /0000-0002-5366-9168/work/60427156
dc.identifier.otherORCID: /0000-0001-7183-6022/work/60427619
dc.descriptionWe thank the Chinese Scholarship Council for Ph.D. Studentship support (to JT). Computational resources have been provided by the Consortium des Équipements de Calcul Intensif (CÉCI), funded by the Fonds de la Recherche Scientifique de Belgique (F.R.S.-FNRS) under grant no. 2.5020.11. D.B. is an FNRS Research Director.en
dc.description.abstractWe report the synthesis and properties of a new organic–inorganic hybrid lead perovskite (OIHP), azetidinium lead bromide (AzPbBr3), possessing the 6H perovskite structure (space group P63/mmc with a = 8.745 Å and c = 21.329 Å). This compound has a band gap of 2.81 eV and remains stable for >6 months in the ambient environment. DFT simulations are in fairly good agreement with experiments and indicate that AzPbBr3 is a direct band gap semiconductor. A partial solid solution with the cubic (3C) perovskite methylammonium lead bromide (Az1–xMAxPbBr3) is possible. In Az-rich 6H compositions the lattice volume and band gap are invariant with x (≤0.3), whereas in the MA-rich 3C phase (0.8 ≤ x ≤ 1.0) the lattice parameters and band gap increase with increasing Az content. Although the relatively large band gap of AzPbBr3 makes it unsuitable for photovoltaic applications, the results indicate Az+ is a suitable alternative organic A cation for band gap tuning of OHIPs.
dc.relation.ispartofACS Applied Energy Materialsen
dc.subjectOrganic-inorganic hybrid perovskiteen
dc.subjectHalide perovskiteen
dc.subjectElectronic structureen
dc.subjectDensity functional theory (DFT)en
dc.subjectDielectric propertiesen
dc.subjectQD Chemistryen
dc.subjectSDG 7 - Affordable and Clean Energyen
dc.titleStable 6H organic-inorganic hybrid lead perovskite and competitive formation of 6H and 3C perovskite structure with mixed A cationsen
dc.typeJournal articleen
dc.contributor.institutionUniversity of St Andrews. School of Chemistryen
dc.contributor.institutionUniversity of St Andrews. EaSTCHEMen
dc.description.statusPeer revieweden

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