{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2025,4,24]],"date-time":"2025-04-24T11:05:25Z","timestamp":1745492725638},"reference-count":53,"publisher":"Wiley","issue":"31","license":[{"start":{"date-parts":[[2021,9,5]],"date-time":"2021-09-05T00:00:00Z","timestamp":1630800000000},"content-version":"vor","delay-in-days":0,"URL":"http:\/\/onlinelibrary.wiley.com\/termsAndConditions#vor"}],"funder":[{"DOI":"10.13039\/501100001809","name":"National Natural Science Foundation of China","doi-asserted-by":"publisher","award":["11674211","21703136","51632005","51761135127"],"id":[{"id":"10.13039\/501100001809","id-type":"DOI","asserted-by":"publisher"}]}],"content-domain":{"domain":["onlinelibrary.wiley.com"],"crossmark-restriction":true},"short-container-title":["J Comput Chem"],"published-print":{"date-parts":[[2021,12,5]]},"abstract":"Abstract<\/jats:title>The recently discovered hybrid organic\u2013inorganic perovskites have been suggested for high\u2010performance optoelectronic applications. Owing to the mechanical flexibility of these compounds, they demonstrate structural fluctuation at finite temperatures that have been widely discussed with respect to their optical properties. However, the effect of temperature\u2010induced structural fluctuation is not clear until now, with respect to the equally important charge transport properties. In the present study, through ab initio<\/jats:italic> molecular dynamics simulations of cubic\u2010phase CH3<\/jats:sub>NH3<\/jats:sub>PbI3<\/jats:sub> at different temperatures, the temperature\u2010dependent electronic structure and charge carrier transport properties are examined. Compared with the significant structural fluctuation of organic cations, the structural change of the inorganic framework is minor. In addition, because the band edge states at R<\/jats:bold> point are mainly influenced by the anti\u2010bonding character of the Pb\u2010I bond, CH3<\/jats:sub>NH3<\/jats:sub>PbI3<\/jats:sub> demonstrates relatively small deformation potentials as well as low temperature dependence of band gaps (\u0394E<\/jats:italic>g<\/jats:sub>\u2009\u2248\u200950\u2009meV from 330\u2009K to 400\u2009K) and electron\u2013phonon coupling strengths, despite the large structural fluctuation of organic cations. Furthermore, the effective mass of the valence band increases with the increase of temperature. The predicted mobilities of CH3<\/jats:sub>NH3<\/jats:sub>PbI3<\/jats:sub> can reach above 75 cm2<\/jats:sup> V\u22121<\/jats:sup>\u00a0s\u22121<\/jats:sup> near room temperature, exhibiting an appropriate optoelectronic potential, while the temperature dependence is steeper than T<\/jats:italic>\u22121.5<\/jats:sup> of the traditional semiconductors because of the enhanced effective masses.<\/jats:p>","DOI":"10.1002\/jcc.26750","type":"journal-article","created":{"date-parts":[[2021,9,6]],"date-time":"2021-09-06T06:47:28Z","timestamp":1630910848000},"page":"2213-2220","update-policy":"http:\/\/dx.doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":19,"title":["Temperature\u2010dependent structural fluctuation and its effect on the electronic structure and charge transport in hybrid perovskite 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China"}]},{"ORCID":"http:\/\/orcid.org\/0000-0002-2551-6375","authenticated-orcid":false,"given":"Wenqing","family":"Zhang","sequence":"additional","affiliation":[{"name":"Department of Physics and Shenzhen Institute for Quantum Science & Engineering Southern University of Science and Technology Shenzhen Guangdong China"},{"name":"Guangdong Provincial Key Laboratory of Computational Science and Material Design, and Shenzhen Key Laboratory of Advanced Quantum Functional Materials and Devices Southern University of Science and Technology Shenzhen Guangdong 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