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dc.contributor.authorZhang, Siyuan
dc.contributor.authorTang, Ming-Chun
dc.contributor.authorNguyen, Nhan V.
dc.contributor.authorAnthopoulos, Thomas D.
dc.contributor.authorHacker, Christina A.
dc.date.accessioned2021-06-10T13:32:58Z
dc.date.available2021-06-10T13:32:58Z
dc.date.issued2021-05-10
dc.date.submitted2021-02-28
dc.identifier.citationZhang, S., Tang, M.-C., Nguyen, N. V., Anthopoulos, T. D., & Hacker, C. A. (2021). Wide-Band-Gap Mixed-Halide 3D Perovskites: Electronic Structure and Halide Segregation Investigation. ACS Applied Electronic Materials. doi:10.1021/acsaelm.1c00191
dc.identifier.issn2637-6113
dc.identifier.issn2637-6113
dc.identifier.doi10.1021/acsaelm.1c00191
dc.identifier.urihttp://hdl.handle.net/10754/669520
dc.description.abstractMixed-halide organolead perovskites (MAPbX3) are of great interest for both single-junction and tandem solar cells because of their wide band gap. In this study, we investigate the family of mixed iodide/bromide (I/Br) and bromide/chloride (Br/Cl) perovskites, revealing the strong influence of halide substitution on electronic properties, morphology, film composition, and phase segregation. A qualitative blue shift with the I → Br → Cl series was observed, with the resulting optical absorption ranging from 420 to 800 nm covering nearly the entire visible region. The ionization potential increases from ≈6.0 to ≈7.0 eV as the halide composition changes from I to Br. However, with Cl components, the valence band position shows little variation, while the conduction band minimum shifts to a lower value with increasing Cl concentration. By collecting XPS spectra as a function of the sputtering depth, we observed halide segregation in both I/Br and Br/Cl mixed-halide perovskite films, where the large halide ion (I in the I/Br mix or Br in the Br/Cl mix) is preferentially found on the surface of the film and the smaller halide ion (Br in the I/Br mix or Cl in the Br/Cl mix) accumulates at the bottom of the film. These differences in the band structure, electronic properties, morphology, and film composition impacted the device performance: a decreased short-circuit current density and increased open-circuit voltage were observed with the I → Br → Cl series. This study highlights the role of halides in the band structure and phase segregation in mixed-halide perovskite solar cells and provides a foundational framework for future optoelectronic applications of these materials.
dc.description.sponsorshipThis work was supported by the National Institute of Standards and Technology (NIST) Financial Assistance Award with Federal Award ID 70NANB16H228, and King Abdullah University of Science and Technology (KAUST), Office of Sponsored Research (OSR) under Award No: OSR2018-CARF/CCF-3079, and No: OSR-2019-CRG8-4095.3.
dc.publisherAmerican Chemical Society (ACS)
dc.relation.urlhttps://pubs.acs.org/doi/10.1021/acsaelm.1c00191
dc.rightsThis document is the Accepted Manuscript version of a Published Work that appeared in final form in ACS Applied Electronic Materials, copyright © American Chemical Society after peer review and technical editing by the publisher. To access the final edited and published work see https://pubs.acs.org/doi/10.1021/acsaelm.1c00191.
dc.titleWide-Band-Gap Mixed-Halide 3D Perovskites: Electronic Structure and Halide Segregation Investigation
dc.typeArticle
dc.contributor.departmentKAUST Solar Center (KSC)
dc.contributor.departmentMaterial Science and Engineering
dc.contributor.departmentMaterial Science and Engineering Program
dc.contributor.departmentPhysical Science and Engineering (PSE) Division
dc.identifier.journalACS Applied Electronic Materials
dc.rights.embargodate2022-05-10
dc.eprint.versionPost-print
dc.contributor.institutionPhysical Measurement Laboratory, National Institute of Standards and Technology (NIST), Gaithersburg, Maryland 20899, United States
dc.contributor.institutionInstitute for Research in Electronics and Applied Physics & Maryland NanoCenter, University of Maryland, College Park, Maryland 20742, United States
kaust.personTang, Ming-Chun
kaust.personAnthopoulos, Thomas D.
kaust.grant.numberOSR-2019-CRG8-4095.3
kaust.grant.numberOSR2018-CARF/CCF-3079
dc.date.accepted2021-04-25
dc.identifier.eid2-s2.0-85106535625
refterms.dateFOA2021-06-14T06:13:43Z
kaust.acknowledged.supportUnitCARF
kaust.acknowledged.supportUnitCCF
kaust.acknowledged.supportUnitCRG
kaust.acknowledged.supportUnitOffice of Sponsored Research (OSR)
dc.date.published-online2021-05-10
dc.date.published-print2021-05-25


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