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Engineering materials with high thermal conductivity are of fundamentalinterest for efficiently dissipating heat in micro/nanoelectronics. Using firstprinciples computations we report an ultra-high thermal conductivity of 2090Wm-1K-1 (1395 Wm-1K-1) for hexagonal pure (natural) BC6N(h-BC6N). This value isamong the highest thermal conductivities known after diamond and cubic boronarsenide. This ultra-high lattice thermal conductivity (k) is mainly attributedwith high phonon group velocities of both acoustic and optical phonons arisingfrom strong C-C and B-N bonds as well as the light atomic mass of theconstituent elements such as boron (B), carbon (C) and nitrogen (N). We alsoreport size dependent thermal conductivity of h-BC6N nanostructures byincluding boundary scattering. At room temperature (300 K) and at nanoscalelength (L) of 100 nm, a high k value of 175 Wm-1K-1 is observed (higher thanthe bulk k value of silicon). Optical phonons with large group velocities aremainly responsible for this high thermal conductivity in h-BC6N nanostructures.High thermal conductivity of h-BC6N makes it a candidate material for heatdissipation in micro/nano thermal management applications.

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