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First principles investigation of high thermal conductivity in hexagonal boron phosphide

Designing and searching for high lattice thermal conductivity materials in both bulk and nanoscale level is highly demanding for electronics cooling. Boron phosphide is a III-V compound semiconductor with superior structural and thermal properties. In this work, we studied the lattice thermal conductivity of hexagonal boron phosphide(h-BP) using first principles calculations. For pure h-BP, we found a high lattice thermal conductivity (at 300K) of 561.2 Wm-1K-1 and 427.4 Wm-1K-1 along a-axis and c-axis respectively. These values are almost equal to hexagonal silicon carbide(2H-SiC) and cubic boron phosphide(c-BP). We also computed the length dependence thermal conductivity for its applications in nanostructures. At nanoscale (L=100 nm), a high thermal conductivity of ~71.5 Wm-1K-1(56.2 Wm-1K-1) is observed along a-axis(c-axis). This result suggests that, h-BP will be a promising material for thermal management applications in micro/nano electronics.