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, K.
Εκδότης:	MDPI
Ημερομηνία:	2022
Γλώσσα:	Αγγλικά
DOI:	10.3390/ma15010067
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
Θεματική Κατηγορία:	[EL] Φυσική και θεωρητική χημεία[EN] Physical and theoretical chemistry
Λέξεις-Κλειδιά:	Graphene Uniaxial strain Bond lengths Bond angles G-band splitting Density functional theory Molecular dynamics
Κάτοχος πνευματικών δικαιωμάτων:	The authors. Licensee MDPI, Basel, Switzerland
Ηλεκτρονική διεύθυνση στον εκδότη (link):	https://www.mdpi.com/1996-1944/15/1/67
Ηλεκτρονική διεύθυνση περιοδικού (link) :	https://www.mdpi.com/journal/materials
Εμφανίζεται στις συλλογές:	Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο