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Electronic Structur...
Electronic Structure of Nitrogen-Doped Graphene in the Ground and Core-Excited States from First-Principles Simulations
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- Li, Xin (author)
- KTH,Teoretisk kemi och biologi
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- Hua, Weijie (author)
- KTH,Teoretisk kemi och biologi
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Guo, Jinghua (author)
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- Luo, Yi (author)
- KTH,Teoretisk kemi och biologi
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(creator_code:org_t)
- 2015-07-07
- 2015
- English.
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In: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 119:29, s. 16660-16666
- Related links:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
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- We have calculated the N 1s near-edge X-ray absorption fine structure (NEXAFS) spectra of nitrogen-doped monolayer graphene (NG) using density functional theory (DFT) with the equivalent core hole approximation. The hexavacancy (6V) defect and its dependence on the nitrogen-doping concentration have been analyzed in detail via both N 1s -> pi* and N 1s -> sigma* transitions. The NEXAFS spectra are sensitive to the doping concentration of N in the pi* region: diluted doping weakens the main pi* peak and smears the oscillations in this region. The vacancy defect leads to a red-shift in both the pi and sigma spectra. A pyridinic nitrogen at the 6V defect center exhibits a sharp pi* peak at 398.4 eV, which agrees well with the experimental pre-edge structure at 398.6 eV. The sigma* peak is split in two, which can serve as the fingerprint to reveal the nature of the defect. A structural change from pyridinic to pyrrolic NG results in a distinctive difference in the spectral shape. The ground-state band structure has also been simulated at the DFT level with periodic boundary conditions. Similar profiles are found in the N 2p projected density of states above the Fermi level and in the N 1s NEXAFS spectra.
Subject headings
- NATURVETENSKAP -- Kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences (hsv//eng)
Publication and Content Type
- ref (subject category)
- art (subject category)
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