Probing the compound effect of spatially varying intrinsic defects and doping on mechanical properties of hybrid graphene monolayers

doi:10.1016/j.jmst.2020.03.004

Abstract

Abstract:

Doping in pristine 2D materials brings about the advantage of modulating wide range of mechanical properties simultaneously. However, intrinsic defects (such as Stone-Wales and nanopore) in such hybrid materials are inevitable due to complex manufacturing and synthesis processes. Besides that, defects and irregularities can be intentionally induced in a pristine nanostructure for multi-synchronous modulation of various multi-functional properties. Whatever the case may be, in order to realistically analyse a doped graphene sheet, it is of utmost importance to investigate the compound effect of doping and defects in such 2D monolayers. Here we present a molecular dynamics based investigation for probing mechanical properties (such as Young’s modulus, post-elastic behaviour, failure strength and strain) of doped graphene (C ¹⁴ and Si) coupling the effect of inevitable defects. Spatial sensitivity of defect and doping are systematically analyzed considering different rational instances. The study reveals the effects of individual defects and doping along with their possible compounded influences on the failure stress, failure strain, Young’s modulus and constitutive relations beyond the elastic regime. Such detailed mechanical characterization under the practically relevant compound effects would allow us to access the viability of adopting doped graphene in various multifunctional nanoelectromechanical devices and systems in a realistic situation.

Key words: Defect in graphene, Doped graphene, Defected 2D material, Temperature-dependent mechanical, properties, Spatial sensitivity of defect and doping

Kritesh Kumar Gupta, Tanmoy Mukhopadhyay, Aditya Roy, Sudip Dey. Probing the compound effect of spatially varying intrinsic defects and doping on mechanical properties of hybrid graphene monolayers[J]. J. Mater. Sci. Technol., 2020, 50: 44-58.

Figures/Tables 16

Fig. 1. Nanostructure of graphene with typical representation of defects and doping: (a) schematic representation of graphene indicating the focus of this work (defects in graphene are required to be analysed either to characterize the effect of manufacturing anomalies or to intentionally augment different multi-functional properties, i.e. defect engineering. Doping (such as carbon isotope and silicon) is introduced for multi-functional property modulation. Here we focus on the compound effect of defect and doping as depicted in the following subfigures); (b) typical representation of nanopore defect; (c) typical representation of Stone-Wales defect; (d) typical representation of compound defects (nanopore and Stone-Wales defect); (e) typical representation of doping (such as carbon isotope and silicon); (f) typical representation of the compound effect of doping and nanopore defect; (g) typical representation of the compound effect of doping and Stone-Wales defect.

Table 1 Validation for the mechanical properties of pristine graphene.

References	Young’s modulus (TPa)	Fracture strength (GPa)	Failure strain
Lee et al. (AFM) [7]	1.02	130	0.25
Ansari et al. (MD Tersoff-Brenner) [24]	0.790	123	0.233
Wang et al. (MD AIREBO) [25]	-	90	0.25
Zhang & Gu (MD AIREBO) [36]	1.09	115.9	0.138
Qin et al. (MD L-J) [48]	-	90.4	0.15
Ni et al. (Tersoff-Brenner) [49]	1.13	180	0.3248
Rajsekaran et al. (Optimized Tersoff) [42]	-	150	0.225
Present study (Optimized Tersoff)	1.217	110.2	0.1583
Present study (MD Tersoff)	0.952	195.9	0.36

Fig. 2. Temperature-dependent mechanical behaviour of pristine graphene (armchair direction): (a) fracture strength and failure strain; (b) Young’s modulus; (c) stress-strain behavior.

Fig. 3. Temperature-dependent mechanical behaviour of pristine graphene (zigzag direction): (a) fracture strength and failure strain; (b) Young’s modulus; (c) stress-strain behavior.

Fig. 4. Strain rate-dependent mechanical behaviour of pristine graphene (armchair direction): (a) fracture strength and failure strain; (b) Young’s modulus; (c) stress-strain behaviour.

Fig. 5. Mechanical behaviour of graphene with different concentration of Stone-Wales defect (armchair direction): (a) fracture strength and failure strain; (b) Young’s modulus; (c) stress-strain behavior.

Fig. 6. Mechanical behaviour of graphene with different concentration of nanopore defect (armchair direction): (a) fracture strength and failure strain; (b) Young’s modulus; (c) stress-strain behavior.

Fig. 7. Mechanical behaviour of graphene under the compound effect of Stone-Wales (SW) and nanopore (NP) defects (armchair direction): (a) fracture strength and failure strain; (b) Young’s modulus; (c) stress-strain behavior (the results are presented considering 0.5% Stone-Wales defect concentration, 0.5% nanopore defect concentration and compound defect concentration of 0.5% each separately).

Fig. 8. Effect of variation in spatial distribution of nanopore defects (armchair direction): (a-h) depiction of the spatial location of defect; (i) fracture strength and failure strain; (j) Young’s modulus; (k) stress-strain behavior (here the strain is applied in the horizontal direction along the right edge).

Fig. 9. Mechanical behaviour of graphene with different concentration of carbon isotope C14 doping (armchair direction): (a) fracture strength and failure strain; (b) Young’s modulus; (c) stress-strain behavior.

Fig. 10. Mechanical behaviour of graphene with different concentration of Si doping (armchair direction): (a) fracture strength and failure strain; (b) Young’s modulus; (c) stress-strain behavior.

Fig. 11. Mechanical behaviour of graphene with compound effect of C14 and Si doping (armchair direction): (a) fracture strength and failure strain; (b) Young’s modulus; (c) stress-strain behavior.

Fig. 12. Effect of variation in spatial distribution of doping (Si): (a-h) depiction of the spatial location of defect; (i) fracture strength and failure strain; (j) Young’s modulus; (k) stress-strain behavior (here the strain is applied in the horizontal direction along the right edge).

Fig. 13. Mechanical behaviour of graphene with compound effect of C14 doping and defects (Stone-Wales and nanopore) in the armchair direction: (a) fracture strength and failure strain; (b) Young’s modulus; (c) stress-strain behavior.

Fig. 14. Mechanical behaviour of graphene with compound effect of silicon doping and defects (Stone-Wales and nanopore) in the armchair direction: (a) fracture strength and failure strain; (b) Young’s modulus; (c) stress-strain behavior.

Fig. 15. Effect of doping and defects on the failure behaviour of graphene: (a-c) pristine graphene; (d-f) graphene with Stone-Wales defect; (g-i) graphene with nanopore defect; (j-l) graphene with compound effect of carbon isotope doping and Stone-Wales defect; (m-o) graphene with compound effect of carbon isotope doping and nanopore defect.

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