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Effects of domain size on x-ray absorption spectra of boron nitride doped graphenes
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology. University of Science and Technology of China, China.ORCID iD: 0000-0001-6508-8355
KTH, School of Biotechnology (BIO), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-6706-651X
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2016 (English)In: Applied Physics Letters, ISSN 0003-6951, E-ISSN 1077-3118, Vol. 109, no 8, 081601Article in journal (Refereed) Published
Abstract [en]

Doping is an efficient way to open the zero band gap of graphene. The control of the dopant domain size allows us to tailor the electronic structure and the properties of the graphene. We have studied the electronic structure of boron nitride doped graphenes with different domain sizes by simulating their near-edge X-ray absorption fine structure (NEXAFS) spectra at the N K-edge. Six different doping configurations (five quantum dot type and one phase-separated zigzag-edged type) were chosen, and N K-edge NEXAFS spectra were calculated with large truncated cluster models by using the density functional theory with hybrid functional and the equivalent core hole approximation. The opening of the band gap as a function of the domain size is revealed. We found that nitrogens in the dopant boundary contribute a weaker, red-shifted pi* peak in the spectra as compared to those in the dopant domain center. The shift is related to the fact that these interfacial nitrogens dominate the lowest conduction band of the system. Upon increasing the domain size, the ratio of interfacial atom decreases, which leads to a blue shift of the pi* peak in the total NEXAFS spectra. The spectral evolution agrees well with experiments measured at different BN-dopant concentrations and approaches to that of a pristine h-BN sheet.

Place, publisher, year, edition, pages
American Institute of Physics (AIP), 2016. Vol. 109, no 8, 081601
Keyword [en]
Total-Energy Calculations, Wave Basis-Set, Core Excitations, Chemical-Shifts, Atomic Layers, Heterostructures, Approximation, Carbon
National Category
Physical Sciences
URN: urn:nbn:se:kth:diva-194010DOI: 10.1063/1.4961628ISI: 000383849000006ScopusID: 2-s2.0-84984705744OAI: diva2:1038588
Knut and Alice Wallenberg Foundation, KAW-2013.0020Göran Gustafsson Foundation for Research in Natural Sciences and MedicineSwedish Research Council

QC 20161019

Available from: 2016-10-19 Created: 2016-10-14 Last updated: 2016-10-19Bibliographically approved

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Li, XinHua, WeijieLuo, Yi
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