Doping in pristine 2 D 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 ine...Doping in pristine 2 D 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 manu facturing and synthesis processes.Besides that,de fects 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 2 D 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(C14 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.展开更多
基金the financial support received from Ministry of Human Resource and Development (MHRD), Govt. of India during the period of this research workenhanced financial support from IIT Kanpur during this research。
文摘Doping in pristine 2 D 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 manu facturing and synthesis processes.Besides that,de fects 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 2 D 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(C14 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.
