Nitrogenated, Phosphorated and Arsenicated Monolayer Holey Graphenes
Abstract
Motivated by a recent experiment that reported the synthesis of a new 2D material nitrogenated holey graphene (CN) [Mahmood \textit{et al., Nat. Comm.}, 2015, \textbf{6}, 6486], electronic, magnetic, and mechanical properties of nitrogenated (CN), phosphorated (CP) and arsenicated (CAs) monolayer holey graphene structures are investigated using first-principles calculations. Our total energy calculations indicate that, similar to the CN 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 CN to CAs structure. Remarkably, all the holey monolayers are direct band gap semiconductors. Regarding the mechanical properties (in-plane stiffness and Poisson ratio), we find that CN has the highest in-plane stiffness and the largest Poisson ratio among the three monolayers. In addition, our calculations reveal that for the CN, CP and CAs 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 CN, CP and CAs are mechanically stable and flexible semiconductors which are important for potential applications in optoelectronics.
Keywords
Cite
@article{arxiv.1601.00851,
title = {Nitrogenated, Phosphorated and Arsenicated Monolayer Holey Graphenes},
author = {Mehmet Yagmurcukardes and Seyda Horzum and Engin Torun and François M. Peeters and R. Tugrul Senger},
journal= {arXiv preprint arXiv:1601.00851},
year = {2016}
}