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Thermal conductivity of hexagonal BC2P – a first-principles study†
Rajmohan Muthaiah,Fatema Tarannum,Roshan Sameer Annam,Avinash Singh Nayal,Swapneel Danayat,Jivtesh Garg
RSC Advances Pub Date : 11/23/2020 00:00:00 , DOI:10.1039/D0RA08444A
Abstract

In this work, we report a high thermal conductivity (k) of 162 W m−1 K−1 and 52 W m−1 K−1 at room temperature, along the directions perpendicular and parallel to the c-axis, respectively, of bulk hexagonal BC2P (h-BC2P), using first-principles calculations. We systematically investigate elastic constants, phonon group velocities, phonon linewidths and mode thermal conductivity contributions of transverse acoustic (TA), longitudinal acoustic (LA) and optical phonons. Interestingly, optical phonons are found to make a large contribution of 30.1% to the overall k along a direction perpendicular to the c-axis at 300 K. BC2P is also found to exhibit high thermal conductivity at nanometer length scales. At 300 K, a high k value of ∼47 W m−1 K−1 is computed for h-BC2P at a nanometer length scale of 50 nm, providing avenues for achieving efficient nanoscale heat transfer.

Graphical abstract: Thermal conductivity of hexagonal BC2P – a first-principles study
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