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dc.contributor.authorRoknuzzaman, Md
dc.contributor.authorOstrikov, Kostya Ken
dc.contributor.authorWang, Hongxia
dc.contributor.authorDu, Aijun
dc.contributor.authorTesfamichael, Tuquabo
dc.date.accessioned2020-02-24T01:16:19Z
dc.date.available2020-02-24T01:16:19Z
dc.date.issued2017
dc.identifier.issn2045-2322
dc.identifier.doi10.1038/s41598-017-13172-y
dc.identifier.urihttp://hdl.handle.net/10072/391806
dc.description.abstractLead (Pb) free non-toxic perovskite solar cells have become more important in the commercialization of the photovoltaic devices. In this study the structural, electronic, optical and mechanical properties of Pb-free inorganic metal halide cubic perovskites CsBX3 (B = Sn, Ge; X = I, Br, Cl) for perovskite solar cells are simulated using first-principles Density Functional Theory (DFT). These compounds are semiconductors with direct band gap energy and mechanically stable. Results suggest that the materials have high absorption coefficient, low reflectivity and high optical conductivity with potential application in solar cells and other optoelectronic energy devices. On the basis of the optical properties, one can expect that the Germanium (Ge) would be a better replacement of Pb as Ge containing compounds have higher optical absorption and optical conductivity than that of Pb containing compounds. A combinational analysis of the electronic, optical and mechanical properties of the compounds suggests that CsGeI3 based perovskite is the best Pb-free inorganic metal halide semiconductor for the solar cell application. However, the compound with solid solution of CsGe(I0.7Br0.3)3 is found to be mechanically more ductile than CsGeI3. This study will also guide to obtain Pb-free organic perovskites for optoelectronic devices.
dc.description.peerreviewedYes
dc.languageEnglish
dc.language.isoeng
dc.publisherNature Publishing Group
dc.relation.ispartofissue1
dc.relation.ispartofjournalScientific Reports
dc.relation.ispartofvolume7
dc.subject.fieldofresearchBiochemistry and Cell Biology
dc.subject.fieldofresearchOther Physical Sciences
dc.subject.fieldofresearchcode0601
dc.subject.fieldofresearchcode0299
dc.subject.keywordsScience & Technology
dc.subject.keywordsMultidisciplinary Sciences
dc.subject.keywordsScience & Technology - Other Topics
dc.subject.keywordsELECTRONIC-PROPERTIES
dc.subject.keywordsHALIDE PEROVSKITES
dc.titleTowards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations
dc.typeJournal article
dc.type.descriptionC1 - Articles
dcterms.bibliographicCitationRoknuzzaman, M; Ostrikov, KK; Wang, H; Du, A; Tesfamichael, T, Towards lead-free perovskite photovoltaics and optoelectronics by ab-initio simulations, Scientific Reports, 2017, 7 (1)
dcterms.dateAccepted2017-09-18
dcterms.licensehttp://creativecommons.org/licenses/by/4.0/
dc.date.updated2020-02-24T01:13:33Z
dc.description.versionVersion of Record (VoR)
gro.rights.copyright© 2017 The Authors. This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made.
gro.hasfulltextFull Text
gro.griffith.authorOstrikov, Kostya (Ken)


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