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|Title:||Nitrogenated, phosphorated and arsenicated monolayer holey graphenes||Authors:||Yağmurcukardeş, Mehmet
Peeters, François M.
Senger, Ramazan Tuğrul
|Issue Date:||Dec-2015||Publisher:||Royal Society of Chemistry||Source:||Yağmurcukardeş, M., Horzum, S., Torun, E., Peeters, F.M., and Senger, R. T. (2015). Nitrogenated, phosphorated and arsenicated monolayer holey graphenes. Physical Chemistry Chemical Physics, 18(4), 3144-3150. doi:10.1039/c5cp05538e||Abstract:||Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (C2N) [Mahmood et al., Nat. Commun., 2015, 6, 6486], the electronic, magnetic, and mechanical properties of nitrogenated (C2N), phosphorated (C2P) and arsenicated (C2As) monolayer holey graphene structures are investigated using first-principles calculations. Our total energy calculations indicate that, similar to the C2N monolayer, the formation of the other two holey structures are also energetically feasible. Calculated cohesive energies for each monolayer show a decreasing trend going from the C2N to C2As structure. Remarkably, all the holey monolayers considered are direct band gap semiconductors. Regarding the mechanical properties (in-plane stiffness and Poisson ratio), we find that C2N has the highest in-plane stiffness and the largest Poisson ratio among the three monolayers. In addition, our calculations reveal that for the C2N, C2P and C2As monolayers, creation of N and P defects changes the semiconducting behavior to a metallic ground state while the inclusion of double H impurities in all holey structures results in magnetic ground states. As an alternative to the experimentally synthesized C2N, C2P and C2As are mechanically stable and flexible semiconductors which are important for potential applications in optoelectronics.||URI:||https://doi.org/10.1039/c5cp05538e
|Appears in Collections:||Physics / Fizik|
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