Please use this identifier to cite or link to this item: https://hdl.handle.net/11147/5813
Title: Nitrogenated, phosphorated and arsenicated monolayer holey graphenes
Authors: Yağmurcukardeş, Mehmet
Horzum, Şeyda
Torun, Engin
Peeters, François M.
Senger, Ramazan Tuğrul
Yağmurcukardeş, Mehmet
Senger, Ramazan Tuğrul
Izmir Institute of Technology. Physics
Keywords: Graphene
Honeycomb structure
Monolayer crystals
Nitrogenated
Phosphorated
Arsenicated
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
http://hdl.handle.net/11147/5813
ISSN: 1463-9076
1463-9084
1463-9076
Appears in Collections:Physics / Fizik
PubMed İndeksli Yayınlar Koleksiyonu / PubMed Indexed Publications Collection
Scopus İndeksli Yayınlar Koleksiyonu / Scopus Indexed Publications Collection
WoS İndeksli Yayınlar Koleksiyonu / WoS Indexed Publications Collection

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