Ultrahigh thermal conductivity in hexagonal BC6N- An efficient material for nanoscale thermal management- A first principles study

Abstract Engineering materials with high thermal conductivity are of fundamental interest for efficiently dissipating heat in micro/nanoelectronics. Using first principles computations we report an ultra-high thermal conductivity of 2090 Wm−1K−1 (1395 Wm−1K−1) for hexagonal pure (natural) BC6N(h-BC6N). This value is among the highest thermal conductivities known after diamond and cubic boron arsenide. This ultra-high lattice thermal conductivity (k) is mainly attributed with high phonon group velocities of both acoustic and optical phonons arising from strong C C and B N bonds as well as the light atomic mass of the constituent elements such as boron (B), carbon (C) and nitrogen (N). We also report size dependent thermal conductivity of h-BC6N nanostructures by including boundary scattering. At room temperature (300 K) and at nanoscale length (L) of 100 nm, a high k value of 175 Wm−1K−1 is observed (higher than the bulk k value of silicon). Optical phonons with large group velocities are mainly responsible for this high thermal conductivity in h-BC6N nanostructures. High thermal conductivity of h-BC6N makes it a candidate material for heat dissipation in micro/nano thermal management applications.