Electronic structure, phase stability and resistivity of hybrid hexagonal Cx(BN)1-x two-dimensional nanomaterial: A first-principles study

We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C-x(BN)(1-x), two-dimensional Graphene and h-BN hybrid nanomaterials, which were synthesized by experimental groups recently (Liu et al., 2013). Our detailed electronic structure calculations on such materials, with both armchair and zigzag interfaces between the Graphene and h-BN domains, indicate that the band-gap decreases non-monotonically with the concentration of Carbon. The calculated bandstructure shows the onset of Dirac cone like features near the band-gap at high Carbon concentration (x similar to 0.8). From the calculated energy of formation, the phase stability of C-x(BN)(1-x), was studied using a regular solution model and the system was found to be in the ordered phase below a few thousand Kelvin. Furthermore, using the Boltzmann transport theory we calculate the electrical resistivity from the bandstructure of C-x(BN)(1-x) at different temperature (T), which shows a linear behavior when plotted in the logarithmic scale against T-1, as observed experimentally. (C) 2015 Elsevier B.V. All rights reserved.