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dc.contributor.authorSaidi, Wissam Aen
dc.contributor.authorPoncé, Samuelen
dc.contributor.authorMonserrat Sanchez, Bartomeuen
dc.date.accessioned2018-11-21T00:30:34Z
dc.date.available2018-11-21T00:30:34Z
dc.date.issued2016-12-07en
dc.identifier.issn1948-7185
dc.identifier.urihttps://www.repository.cam.ac.uk/handle/1810/285508
dc.description.abstractEnvironmental effects and intrinsic energy-loss processes lead to fluctuations in the operational temperature of solar cells, which can profoundly influence their power conversion efficiency. Here we determine from first-principles the effects of temperature on the band gap and band edges of the hybrid pervoskite CH3NH3PbI3 by accounting for electron-phonon coupling and thermal expansion. From 290 to 380 K, the computed band gap change of 40 meV coincides with the experimental change of 30-40 meV. The calculation of electron-phonon coupling in CH3NH3PbI3 is particularly intricate as the commonly used Allen-Heine-Cardona theory overestimates the band gap change with temperature, and excellent agreement with experiment is only obtained when including high-order terms in the electron-phonon interaction. We also find that spin-orbit coupling enhances the electron-phonon coupling strength but that the inclusion of nonlocal correlations using hybrid functionals has little effect. We reach similar conclusions in the metal-halide perovskite CsPbI3. Our results unambiguously confirm for the first time the importance of high-order terms in the electron-phonon coupling by direct comparison with experiment.
dc.format.mediumPrint-Electronicen
dc.languageengen
dc.titleTemperature Dependence of the Energy Levels of Methylammonium Lead Iodide Perovskite from First-Principles.en
dc.typeArticle
prism.endingPage5252
prism.issueIdentifier24en
prism.publicationDate2016en
prism.publicationNameThe journal of physical chemistry lettersen
prism.startingPage5247
prism.volume7en
dc.identifier.doi10.17863/CAM.32866
dcterms.dateAccepted2016-12-03en
rioxxterms.versionofrecord10.1021/acs.jpclett.6b02560en
rioxxterms.licenseref.urihttp://www.rioxx.net/licenses/all-rights-reserveden
rioxxterms.licenseref.startdate2016-12-07en
dc.contributor.orcidSaidi, Wissam A [0000-0001-6714-4832]
dc.contributor.orcidPoncé, Samuel [0000-0003-1159-8389]
dc.contributor.orcidMonserrat Sanchez, Bartomeu [0000-0002-4233-4071]
dc.identifier.eissn1948-7185
rioxxterms.typeJournal Article/Reviewen
rioxxterms.freetoread.startdate2017-12-07


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