Phagraphene is a newly proposed two-dimensional allotrope of carbon. Its structure resembles that of a defective graphene sheet. The unit cell structure of phagraphene consists of a 5–6–7 ring sequence due to which it possesses lower energy than most carbon allotropes. Phagraphene has properties, namely thermal conductivity of 218 ± 20 W/mK and 285 ± 29 W/mK, along armchair and zigzag directions, respectively, a tensile strength of 85 ± 2 GPa, the elastic modulus of 870 ± 15 GPa along armchair and 800 ± 14 GPa along zigzag direction, and fracture strain of the same order as that of pristine graphene. Density functional theory and molecular dynamics simulations have proved the unique electronic properties of phagraphene, namely direction-dependent Dirac cones, tunable Fermi velocities, quasi-direct band gap, to be comparable with pristine graphene. Based on molecular dynamics and density functional theory investigations, phagraphene is capable of being used in Li-based batteries and thermoelectric devices as anode material due to its good adsorption properties and remarkably good doping characteristics. Such characteristics can lead to a future trend of analyzing such allotropes because phagraphene can provide potential applications in atmospheric pollutant-detecting and drug-carrying properties in ailments like cancer. This paper is a nascent one discussing all the previous works on molecular dynamics simulations of phagraphene and tries to serve as the leading one for researchers interested in this field. This paper summarizes the mechanical and thermal properties of phagraphene estimated using molecular dynamics simulations as studied in previous works. The study shows that molecular dynamics has a good application in studying such a novel carbon allotrope. The discussions made in this paper thematize phagraphene’s properties as a next-generation material and can help the researchers in a qualitative overview.
