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Sensitivity of Nitr...
Sensitivity of Nitrogen K-Edge X-ray Absorption to Halide Substitution and Thermal Fluctuations in Methylammonium Lead-Halide Perovskites
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- Sterling, Cody M. (author)
- Stockholms universitet,Fysikum,Stockholm Univ, Dept Phys, SE-10691 Stockholm, Sweden.
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- Kamal, Chinnathambi (author)
- Stockholms 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.
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- Man, Gabriel J. (author)
- Uppsala universitet,Energimaterialens fysik
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- Nayak, Pabitra K. (author)
- Tata Inst Fundamental Res, TIFR Ctr Interdisciplinary Sci, Hyderabad 500046, India.
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- Simonov, Konstantin A., 1988- (author)
- Uppsala universitet,Energimaterialens fysik
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- Svanström, Sebastian (author)
- Uppsala universitet,Energimaterialens fysik
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- Garcia Fernandez, Alberto (author)
- KTH,Tillämpad fysik,KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden
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- Huthwelker, Thomas (author)
- Paul Scherrer Inst, Swiss Light Source, CH-5232 Villigen, Switzerland.
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- Cappel, Ute B. (author)
- KTH,Tillämpad fysik,Tillämpad fysikalisk kemi,KTH Royal Inst Technol, Dept Chem, Div Appl Phys Chem, SE-10044 Stockholm, Sweden
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- Butorin, Sergei M. (author)
- Uppsala universitet,Energimaterialens fysik
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- Rensmo, Håkan (author)
- Uppsala universitet,Energimaterialens fysik
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- Odelius, Michael (author)
- Stockholms universitet,Fysikum,Stockholm Univ, Dept Phys, SE-10691 Stockholm, Sweden.
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(creator_code:org_t)
- 2021-04-09
- 2021
- English.
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In: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 125:15, s. 8360-8368
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Abstract
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- 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.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
- NATURVETENSKAP -- Kemi -- Materialkemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Materials Chemistry (hsv//eng)
Keyword
- Crystal structure
- Ions
- Nitrogen
- Noncovalent interactions
- Mathematical methods
Publication and Content Type
- ref (subject category)
- art (subject category)
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Sterling, Cody M ...
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Kamal, Chinnatha ...
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Man, Gabriel J.
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Nayak, Pabitra K ...
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Simonov, Konstan ...
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Svanström, Sebas ...
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Garcia Fernandez ...
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Huthwelker, Thom ...
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Cappel, Ute B.
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Butorin, Sergei ...
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Rensmo, Håkan
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Odelius, Michael
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- About the subject
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Physical Chemist ...
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- NATURAL SCIENCES
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NATURAL SCIENCES
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and Chemical Science ...
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and Materials Chemis ...
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Stockholm University
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Royal Institute of Technology
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Uppsala University