1 research outputs found
Nitrogenated, phosphorated and arsenicated monolayer holey graphenes
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