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Electronic Structure of Nitrogen-Doped Graphene in the Ground and Core-Excited States from First-Principles Simulations
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-6706-651X
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0003-0007-0394
2015 (English)In: The Journal of Physical Chemistry C, ISSN 1932-7447, E-ISSN 1932-7455, Vol. 119, no 29, 16660-16666 p.Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
2015. Vol. 119, no 29, 16660-16666 p.
National Category
Chemical Sciences
Identifiers
URN: urn:nbn:se:kth:diva-172714DOI: 10.1021/acs.jpcc.5b03981ISI: 000358624000029Scopus ID: 2-s2.0-84937900185OAI: oai:DiVA.org:kth-172714DiVA: diva2:849978
Note

QC 20150831

Available from: 2015-08-31 Created: 2015-08-27 Last updated: 2017-12-04Bibliographically approved
In thesis
1. Theoretical studies on electronic structure and x-ray spectroscopies of 2D materials
Open this publication in new window or tab >>Theoretical studies on electronic structure and x-ray spectroscopies of 2D materials
2016 (English)Doctoral thesis, comprehensive summary (Other academic)
Abstract [en]

Extraordinary chemical and physical properties have been discovered from the studies of two-dimensional (2D) materials, ever since the successful exfoliation of graphene, the first 2D material. Theoretical investigations of electronic structure and spectroscopies of these materials play a fundamental role in deep understanding the various properties. In particular, the band structure and near-edge x-ray absorption fine structure (NEXAFS) spectroscopy can provide critical information near the Fermi level. In this thesis, we performed first-principles density functional theory calculations to study the electronic structure and NEXAFS spectra of four materials, including three 2D materials and one bulk material. The three 2D materials are atomically thin bismuth telluride, nitrogen and boron nitride doped graphenes. The bulk material is lithium intercalated graphite, an analogue of lithium doped graphene. Our studies provide important electronic property information of the studied materials, and are helpful for understanding their properties and developing potential applications.

Place, publisher, year, edition, pages
KTH Royal Institute of Technology, 2016. 79 p.
Series
TRITA-BIO-Report, ISSN 1654-2312 ; 2016:6
National Category
Theoretical Chemistry
Research subject
Theoretical Chemistry and Biology
Identifiers
urn:nbn:se:kth:diva-185683 (URN)978-91-7595-948-1 (ISBN)
Public defence
2016-05-19, FB42, AlbaNova University Center, Roslagstullsbacken 21, Stockholm, 10:00 (English)
Opponent
Supervisors
Note

QC 20160425

Available from: 2016-04-25 Created: 2016-04-25 Last updated: 2017-03-01Bibliographically approved

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Hua, WeijieLuo, Yi

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