First principles investigation of high thermal conductivity in hexagonal boron phosphide

• Main Authors: Muthaiah, Rajmohan, Tarannum, Fatema, Yedukondalu, N, Garg, Jivtesh
• Format: Journal Article
• Language: English
• Published: 23.01.2022
• Subjects: Physics - Applied Physics; Physics - Atomic and Molecular Clusters; Physics - Computational Physics; Physics - Materials Science; Physics - Mesoscale and Nanoscale Physics
• DOI: 10.48550/arxiv.2201.09430

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.