Εξειδίκευση τύπου :	Άρθρο σε επιστημονικό περιοδικό
Τίτλος:	Uniaxially Strained Graphene: Structural Characteristics and G-Mode Splitting
Δημιουργός/Συγγραφέας:	Kalosakas, George [EL] Λαθιωτάκης, Νεκτάριος N.[EN] Lathiotakis, Nektarios N. Papagelis, Konstantinos
Ημερομηνία:	2021-12-22
Γλώσσα:	Αγγλικά
ISSN:	1996-1944
DOI:	10.3390/ma15010067
Άλλο:	35009214
Περίληψη:	The potential use of graphene in various strain engineering applications requires an accurate characterization of its properties when the material is under different mechanical loads. In this work, we present the strain dependence of the geometrical characteristics at the atomic level and the Raman active G-band evolution in a uniaxially strained graphene monolayer, using density functional theory methods as well as molecular dynamics atomistic simulations for strains that extend up to the structural failure. The bond length and bond angle variations with strain, applied either along the zigzag or along the armchair direction, are discussed and analytical relations describing this dependence are provided. The G-mode splitting with strain, as obtained by first principles' methods, is also presented. While for small strains, up to around 1%, the G-band splitting is symmetrical in the two perpendicular directions of tension considered here, this is no longer the case for larger values of strains where the splitting appears to be larger for strains along the zigzag direction. Further, a crossing is observed between the lower frequency split G-mode component and the out-of-plane optical mode at the Γ point for large uniaxial strains (>20%) along the zigzag direction.
Τίτλος πηγής δημοσίευσης:	Materials
Τόμος/Κεφάλαιο:	15
Τεύχος:	1
Σελίδες:	1695–1702
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry [EL] Φυσική[EN] Physics
Λέξεις-Κλειδιά:	G-band splitting Bond angles Bond lenghts Density functional theory Graphene Molecular dynamics Uniaxial strain
EU Grant:	Nanoporous GrAphene membrane made without TransfEr for gas Separation-GATES National Infrastructure in Nanotechnology, Advanced Materials and Micro-Nanoelectronics Competitiveness, Entrepreneurship and Innovation
EU Grant identifier:	MIS 5041612 MIS 5002772 NSRF 2014-2020
Κάτοχος πνευματικών δικαιωμάτων:	© 2022 The Author(s)
Όροι και προϋποθέσεις δικαιωμάτων:	Open Access Article
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://www.mdpi.com/1996-1944/15/1/67
Σημειώσεις:	The authors N. K. and N. N. L. acknowledge support by the projects (1) ‘‘Nanoporous GrAphene membrane made without TransfEr for gas Separation-GATES’’ (MIS 5041612), and (2) ‘‘National Infrastructure in Nanotechnology, Advanced Materials and Micro-Nanoelectronics’’ (MIS 5002772), both funded by the Operational Program ‘‘Competitiveness, Entrepreneurship and Innovation’’ (NSRF 2014-2020), co-financed by Greece and the European Union (European Regional Development Fund).
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο