Structural and phononic characteristics of nitrogenated holey grapheneStructural and phononic characteristics of nitrogenated holey graphene
Faculty of Sciences. Physics
Condensed Matter Theory
2015Lancaster, Pa, 2015
Physical review : B : condensed matter and materials physics. - Lancaster, Pa, 1998 - 2015
92(2015):8, 5 p.
University of Antwerp
Recent experimental studies showed that formation of a two-dimensional crystal structure of nitrogenated holey graphene (NHG) is possible. Similar to graphene, NHGs have an atomically thin and strong crystal structure. Using first-principles calculations, we investigate the structural, phononic, and thermal properties of monolayer NHG crystal. Our charge analysis reveals that the charged holey sites of NHG provide a reactive ground for further functionalization by adatoms or molecules. We also found that similar to graphene, the NHG structure has quite high-frequency phonon modes and the presence of nitrogen atoms leads to the emergence of additional vibrational modes. Our phonon analysis reveals the presence of three characteristic Raman-active modes of NHG. Furthermore, the analysis of constant-volume heat capacity showed that the NHG structure has a linear temperature dependence in the low-temperature region. The strong lattice structure and unique thermal properties of the NHG crystal structure are desirable in nanoscale device applications.