Title Effect of crystal structure on the electronic transport properties of the organometallic perovskite $CH_{3}NH_{3}PbI_{3}$ Author Berdiyorov, G.R. Madjet, M.E. El-Mellouhi, F. Peeters, F.M. Faculty/Department Faculty of Sciences. Physics Publication type article Publication 2016 Amsterdam :Elsevier science bv , 2016 Subject Physics Engineering sciences. Technology Source (journal) Solar energy materials and solar cells. - Amsterdam Source (book) 2nd International Renewable and Sustainable Energy Conference (IRSEC), OCT 17-19, 2014, Ouarzazate, MOROCCO Volume/pages 148(2016) , p. 60-66 ISSN 0927-0248 ISI 000371944500011 Carrier E Target language English (eng) Full text (Publishers DOI) Affiliation University of Antwerp Abstract Using density-functional theory in combination with the nonequilibrium Green's function formalism, we study the effect of the crystal lattice structure of organometallic perovskite CH3NH3PbI3 on its electronic transport properties. Both dispersive interactions and spin-orbit coupling are taken into account in describing structural and electronic properties of the system. We consider two different phases of the material, namely the orthorhombic and cubic lattice structures, which are energetically stable at low (< 160 K) and high (> 330 K) temperatures, respectively. The sizable geometrical differences between the two structures in term of lattice parameters, PbI6 octahedral tilts, rotation and deformations, have considerable impact on the transport properties of the material. For example, at zero bias and for all considered electron energies, the cubic phase has a larger transmission than the orthorhombic one, although both show similar electronic densities of states. Depending on the applied voltage, the current in the cubic system can be several orders of magnitude larger as compared to the one obtained for the orthorhombic sample. We attribute this enhancement in the transmission to the presence of extended states in the cubic phase due to the symmetrically shaped and ordered PbI6 octaherdra. (C) 2015 Elsevier B.V. All rights reserved. E-info http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000371944500011&DestLinkType=RelatedRecords&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000371944500011&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 https://repository.uantwerpen.be/docman/iruaauth/adb684/133151.pdf http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000371944500011&DestLinkType=CitingArticles&DestApp=ALL_WOS&UsrCustomerID=ef845e08c439e550330acc77c7d2d848 Handle