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

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 2090 Wm?1K?1 (1395 Wm?1K?1) hexagonal pure (natural) BC6N(h-BC6N). This value is among the highest conductivities known after diamond and cubic boron arsenide. lattice (k) mainly attributed phonon group velocities both acoustic optical phonons arising from strong CC BN bonds as well light atomic mass constituent elements such (B), carbon (C) nitrogen (N). We also size dependent h-BC6N nanostructures by including boundary scattering. At room temperature (300 K) at nanoscale length (L) 100 nm, a k 175 observed (higher than bulk silicon). Optical large responsible this nanostructures. High makes it candidate material dissipation micro/nano management applications.