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Electronic Structure and Chemical Bonding in Methylammonium Lead Triiodide and Its Precursor Methylammonium Iodide

Sterling, Cody M., 1993- (författare)
Stockholms universitet,Fysikum,Department of Physics, Stockholm University, AlbaNova University Center, SE-106 91 Stockholm, Sweden
Kamal, Chinnathambi (författare)
Stockholms universitet,Fysikum,Department of Physics, Stockholm University, AlbaNova University Center, SE-106 91 Stockholm, Sweden; Theory and Simulations Laboratory, Theoretical and Computational Physics Section, Raja Ramanna Centre for Advanced Technology, Indore 452013, India; Homi Bhabha National Institute, Training School Complex, Anushakti Nagar, Mumbai 400094, India, Anushakti Nagar
Garcia Fernandez, Alberto (författare)
KTH,Tillämpad fysikalisk kemi
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Man, Gabriel J. (författare)
Condensed Matter Physics of Energy Materials, Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, Box 516, SE-75121 Uppsala, Sweden, Box 516; GJM Scientific Consulting, Fort Lee, New Jersey 07024, United States
Svanström, Sebastian (författare)
Condensed Matter Physics of Energy Materials, Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, Box 516, SE-75121 Uppsala, Sweden, Box 516
Nayak, Pabitra K. (författare)
Tata Institute of Fundamental Research, 36/P, Gopanpally Village, Serilingampally Mandal, Ranga Reddy District, Hyderabad 500046, India, 36/P, Gopanpally Village, Serilingampally Mandal, Ranga Reddy District
Butorin, Sergei M. (författare)
Condensed Matter Physics of Energy Materials, Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, Box 516, SE-75121 Uppsala, Sweden, Box 516
Rensmo, Håkan (författare)
Condensed Matter Physics of Energy Materials, Division of X-ray Photon Science, Department of Physics and Astronomy, Uppsala University, Box 516, SE-75121 Uppsala, Sweden, Box 516
Cappel, Ute B. (författare)
KTH,Tillämpad fysikalisk kemi,Division of Applied Physical Chemistry, Department of Chemistry, KTH - Royal Institute of Technology, SE-100 44 Stockholm, Sweden
Odelius, Michael (författare)
Stockholms universitet,Fysikum,Department of Physics, Stockholm University, AlbaNova University Center, SE-106 91 Stockholm, Sweden
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 (creator_code:org_t)
2022-11-17
2022
Engelska.
Ingår i: The Journal of Physical Chemistry C. - : American Chemical Society. - 1932-7447 .- 1932-7455. ; 126:47, s. 20143-20154
Relaterad länk:
https://doi.org/10.1...
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https://api.elsevier...
https://urn.kb.se/re...
https://doi.org/10.1...
https://urn.kb.se/re...
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  • Tidskriftsartikel (refereegranskat)
Abstract Ämnesord
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  • A detailed examination of the electronic structures of methylammonium lead triiodide (MAPI) and methylammonium iodide (MAI) is performed with ab initio molecular dynamics (AIMD) simulations based on density functional theory, and the theoretical results are compared to experimental probes. The occupied valence bands of a MAPI single crystal and MAI powder are probed with X-ray photoelectron spectroscopy, and the conduction bands are probed from the perspective of nitrogen K-edge X-ray absorption spectroscopy. Combined, the theoretical simulations and the two experimental techniques allow for a dissection of the electronic structure unveiling the nature of chemical bonding in MAPI and MAI. Here, we show that the difference in band gap between MAPI and MAI is caused chiefly by interactions between iodine and lead but also weaker interactions with the MA+counterions. Spatial decomposition of the iodine p levels allows for analysis of Pb-I σ bonds and πinteractions, which contribute to this effect with the involvement of the Pb 6p levels. Differences in hydrogen bonding between the two materials, seen in the AIMD simulations, are reflected in nitrogen valence orbital composition and in nitrogen K-edge X-ray absorption spectra.

Ämnesord

NATURVETENSKAP  -- Fysik -- Atom- och molekylfysik och optik (hsv//swe)
NATURAL SCIENCES  -- Physical Sciences -- Atom and Molecular Physics and Optics (hsv//eng)

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