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Phase stabilities and vibrational analysis of hydrogenated diamondized bilayer graphenes: A first principles investigation
Chulalongkorn Univ, Thailand; Thailand Ctr Excellence Phys, Thailand.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-6059-6833
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. Max Planck Inst Eisenforsch GmbH, Germany.
Chulalongkorn Univ, Thailand; Thailand Ctr Excellence Phys, Thailand.
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2019 (English)In: Carbon, ISSN 0008-6223, E-ISSN 1873-3891, Vol. 146, p. 468-475Article in journal (Refereed) Published
Abstract [en]

The phase stabilities as well as some intrinsic properties of hydrogenated diamondized bilayer graphenes, 2-dimensional materials adopting the crystal structure of diamond and of lonsdaleite, are investigated using a first-principles approach. Our simulations demonstrate that hydrogenated diamondized bilayer graphenes are thermodynamically stable with respect to bilayer graphene and hydrogen molecule even at 0 GPa, and additionally they are found to withstand the physical change in structure up to at least 1000 K, ensuring their dynamical and thermal stabilities. The studied hydrogenated diamondized bilayer graphenes are predicted not only to behave as direct and wide band gap semiconductors, but also to have a remarkably high resistance to in-plane plastic deformation induced by indentation as implied by their high in-plane elastic constants comparable to those of diamond and of lonsdaleite. The mechanical stability of the materials is confirmed though the fulfilment of the Born stability criteria. Detailed analysis of phonon vibrational frequencies of hydrogenated diamondized bilayer graphenes reveals possible Raman active and IR active modes, which are found to be distinctly different from those of hydrogenated diamond-like amorphous carbon and defective graphene and thus could be used as a fingerprint for future experimental characterization of the materials. (c) 2019 Elsevier Ltd. All rights reserved.

Place, publisher, year, edition, pages
PERGAMON-ELSEVIER SCIENCE LTD , 2019. Vol. 146, p. 468-475
Keywords [en]
Diamondized bilayer graphene; 2-Dimensional materials; Vibrational analysis
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-156908DOI: 10.1016/j.carbon.2019.01.088ISI: 000465408900051OAI: oai:DiVA.org:liu-156908DiVA, id: diva2:1318766
Note

Funding Agencies|Royal Golden Jubilee (RGJ) program; 90th Chulalongkorn Scholarship; Chulalongkorn University; Ratchadaphiseksomphot Endowment Fund of Chulalongkorn University; Kungl. Ingenjorsvetenskapsakademiens Hans Werthen-Fond; Swedish Research Council [2014-6336]; Marie Sklodowska Curie Actions [INCA 600398]; Swedish Foundation for Strategic Research through the Future Research Leaders 6 program; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoping University [2009-00971]; Sci-SuperIV research grant, Faculty of Science

Available from: 2019-05-28 Created: 2019-05-28 Last updated: 2019-05-28

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