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  • Sterling, Cody M.Stockholms universitet,Fysikum,Stockholm Univ, Dept Phys, SE-10691 Stockholm, Sweden. (author)

Sensitivity of Nitrogen K-Edge X-ray Absorption to Halide Substitution and Thermal Fluctuations in Methylammonium Lead-Halide Perovskites

  • Article/chapterEnglish2021

Publisher, publication year, extent ...

  • 2021-04-09
  • American Chemical Society (ACS),2021
  • printrdacarrier

Numbers

  • LIBRIS-ID:oai:DiVA.org:su-194122
  • https://urn.kb.se/resolve?urn=urn:nbn:se:su:diva-194122URI
  • https://doi.org/10.1021/acs.jpcc.1c02017DOI
  • https://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-296206URI
  • https://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-443963URI

Supplementary language notes

  • Language:English
  • Summary in:English

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  • Subject category:ref swepub-contenttype
  • Subject category:art swepub-publicationtype

Notes

  • QC 20210609
  • The performance of hybrid perovskite materials in solar cells crucially depends on their electronic properties, and it is important to investigate contributions to the total electronic structure from specific components in the material. In a combined theoretical and experimental study of CH3NH3PbI3-methylammonium lead triiodide (MAPI)-and its bromide cousin CH3NH3PbBr3 (MAPB), we analyze nitrogen K-edge (N Is-to-2p*) X-ray absorption (XA) spectra measured in MAPI and MAPB single crystals. This permits comparison of spectral features to the local character of unoccupied molecular orbitals on the CH3NH3+ (MA(+)) counterions and allows us to investigate how thermal fluctuations, hydrogen bonding, and halide-ion substitution influence the XA spectra as a measure of the local electronic structure. In agreement with the experiment, the simulated spectra for MAPI and MAPB show close similarity, except that the MAPB spectral features are blue-shifted by +0.31 eV. The shift is shown to arise from the intrinsic difference in the electronic structure of the two halide atoms rather than from structural differences between the materials. In addition, from the spectral sampling analysis of molecular dynamics simulations, clear correlations between geometric descriptors(N-C, N-H, and H center dot center dot center dot I/Br distances) and spectral features are identified and used to explain the spectral shapes.

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  • Kamal, ChinnathambiStockholms universitet,Fysikum,Raja Ramanna Centre for Advanced Technology, India,Stockholm Univ, Dept Phys, SE-10691 Stockholm, Sweden.;Raja Ramanna Ctr Adv Technol, Theory & Simulat Lab, HRDS, Indore 452013, Madhya Pradesh, India.(Swepub:su)kach5975 (author)
  • Man, Gabriel J.Uppsala universitet,Energimaterialens fysik(Swepub:uu)gabma820 (author)
  • Nayak, Pabitra K.Tata Inst Fundamental Res, TIFR Ctr Interdisciplinary Sci, Hyderabad 500046, India. (author)
  • Simonov, Konstantin A.,1988-Uppsala universitet,Energimaterialens fysik(Swepub:uu)konsi280 (author)
  • Svanström, SebastianUppsala universitet,Energimaterialens fysik(Swepub:uu)sebsv792 (author)
  • Garcia Fernandez, AlbertoKTH,Tillämpad fysik,KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden(Swepub:kth)u1snfw5v (author)
  • Huthwelker, ThomasPaul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland. (author)
  • Cappel, Ute B.KTH,Tillämpad fysik,Tillämpad fysikalisk kemi,KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden(Swepub:kth)u15ztiw5 (author)
  • Butorin, Sergei M.Uppsala universitet,Energimaterialens fysik(Swepub:uu)sergbuto (author)
  • Rensmo, HåkanUppsala universitet,Energimaterialens fysik(Swepub:uu)hakanrm (author)
  • Odelius, MichaelStockholms universitet,Fysikum,Stockholm Univ, Dept Phys, SE-10691 Stockholm, Sweden.(Swepub:su)odelius (author)
  • Stockholms universitetFysikum (creator_code:org_t)

Related titles

  • In:The Journal of Physical Chemistry C: American Chemical Society (ACS)125:15, s. 8360-83681932-74471932-7455

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