Our third publication of 2019 “Outstanding strength, optical characteristics and thermal conductivity of graphene-like BC3 and BC6N semiconductors” has just been accepted for publication in Carbon.
Carbon-based 2D materials with honeycomb lattices, such as graphene, polyaniline carbon-nitride, and boron-carbide exhibit exceptional physical properties. Here, we propose two novel graphene-like materials with BC6N stoichiometry. We employ first-principles calculations to explore mechanical, optical and thermal transport characteristics of graphene-like BC3 and BC6N monolayers. The absence of imaginary phonon frequencies confirm the dynamical stability of BC3 and BC6N monolayers. First principles results also reveal that BC3 and BC6N present high elastic moduli and tensile strengths. Electronic structure calculations show that BC3 and BC6N monolayers are indirect and direct bandgap semiconductors, respectively. An analysis of their optical absorption spectra reveals absorption peaks for in-plane polarization in the visible range. Finally, ab-initio based anharmonic lattice dynamics calculations predict room temperature lattice thermal conductivities of 410 and 1710 W/-K, respectively. Notably, the thermal conductivity of BC6N is one of the highest among 2D materials. Our results indicate that those new BC6N monolayers are promising candidates for the design of novel nanodevices.
This work is our most recent collaboration with Dr. Bohayra Mortazavi and Prof. Timon Rabczuk at Bauhaus-Universität Weimar.