Thermal conductivity of hexagonal BC2P – a first-principles study
| Autor: | Avinash Singh Nayal, Rajmohan Muthaiah, Fatema Tarannum, Jivtesh Garg, Swapneel Danayat, Roshan Sameer Annam |
|---|---|
| Rok vydání: | 2020 |
| Předmět: |
Length scale
Work (thermodynamics) Materials science Condensed matter physics Hexagonal crystal system Phonon General Chemical Engineering 02 engineering and technology General Chemistry 021001 nanoscience & nanotechnology 01 natural sciences Transverse plane Thermal conductivity 0103 physical sciences Perpendicular Nanometre 010306 general physics 0210 nano-technology |
| Zdroj: | RSC Advances. 10:42628-42632 |
| ISSN: | 2046-2069 |
| DOI: | 10.1039/d0ra08444a |
| Popis: | 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. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|