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Title
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Structural and phononic characteristics of nitrogenated holey graphene
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Author
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Abstract
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| Recent experimental studies showed that formation of a two-dimensional crystal structure of nitrogenated holey graphene (NHG) is possible. Similar to graphene, NHGs have an atomically thin and strong crystal structure. Using first-principles calculations, we investigate the structural, phononic, and thermal properties of monolayer NHG crystal. Our charge analysis reveals that the charged holey sites of NHG provide a reactive ground for further functionalization by adatoms or molecules. We also found that similar to graphene, the NHG structure has quite high-frequency phonon modes and the presence of nitrogen atoms leads to the emergence of additional vibrational modes. Our phonon analysis reveals the presence of three characteristic Raman-active modes of NHG. Furthermore, the analysis of constant-volume heat capacity showed that the NHG structure has a linear temperature dependence in the low-temperature region. The strong lattice structure and unique thermal properties of the NHG crystal structure are desirable in nanoscale device applications. |
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Language
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English
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Source (journal)
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Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
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Publication
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Lancaster, Pa
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2015
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ISSN
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1098-0121
[print]
1550-235X
[online]
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DOI
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10.1103/PHYSREVB.92.085421
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Volume/pages
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92
:8
(2015)
, 5 p.
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Article Reference
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085421
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ISI
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000359860700007
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Medium
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E-only publicatie
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Full text (Publisher's DOI)
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Full text (open access)
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