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 (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.

原始2D材料中的掺杂带来了同时调节多种机械性能的优势。然而，由于复杂的制造和合成过程，在这种混合材料中不可避免的固有缺陷（例如Stone-Wales和纳米孔）是不可避免的。除此之外，可以在原始纳米结构中有意地诱发缺陷和不规则性，以进行多种多功能特性的多同步调制。无论如何，为了真实地分析掺杂的石墨烯片，研究这种2D单层中掺杂和缺陷的复合效应至关重要。在这里，我们提出了一种基于分子动力学的研究，以探测掺杂石墨烯（C）的机械性能（例如杨氏模量，弹性后行为，破坏强度和应变）。¹⁴和Si）耦合不可避免的缺陷的影响。考虑到不同的合理实例，系统地分析了缺陷和掺杂的空间敏感性。这项研究揭示了单个缺陷和掺杂的影响，以及它们可能对复合材料超出弹性范围的破坏应力，破坏应变，杨氏模量和本构关系的复合影响。在实际相关的复合作用下进行如此详细的机械表征将使我们能够在现实情况下获得在各种多功能纳米机电装置和系统中采用掺杂石墨烯的可行性。