Document Type
Article
Abstract
The lattice thermal conductivity (kL) of the monolayers of partial group-VA elements and binary compounds are systemically investigated by the first-principles calculations and phonon Boltzmann transport equation (PBTE), including aW-antimonene, α-arsenene, black phosphorus, α-SbAs, αSbP and α-AsP. The kL values decrease with the increasing of atomic mass for these materials with similar geometry and valence structures. It is ascribed to phonon branches softening, low phonon group velocity, and large Grüneisen parameters. Due to the neutralization of phonon group velocity and phonon lifetime, kL of binary compounds is between their corresponding elements. As the atomic radius and mass increase, the bond strength and the phonon group velocity decreases. Furthermore, the dimensionless parameter γ 2 / A g , which comes from the Slack equation and only has the dependence of Grüneisen parameter, grows up with the atomic mass rising, which indicates that a larger anharmonicity is present in the heavier V-V monolayers. For SbAs and SbP compounds, the thermal conductivity anisotropy mainly results from the anisotropy of elastic coefficients along armchair and zigzag directions. Our results highlight the impact of atomic arrangement on the thermal conductivity of group VA binary compounds. This work paves a way to modulate the thermal conductivity of 2D VA elements by incorporation atoms with suitable mass and may guide to improve thermoelectrical performance via the alloying method.
Digital Object Identifier (DOI)
Publication Info
Published in Materials Research Express, Volume 8, Issue 7, 2021, pages 075007-.
Rights
Original content from this work may be used under the terms of the Creative Commons Attribution 4.0 licence. Any further distribution of this work must maintain attribution to the author(s) and the title of the work, journal citation and DOI.
APA Citation
Liu, L., Peng, C., Jiang, S., Feng, Z., Zhang, G., Wang, C., Zhang, P., & Hu, M. (2021). The lattice thermal conductivity in monolayers group-VA: from elements to binary compounds. Materials Research Express, 8(7), 075007–075007. https://doi.org/10.1088/2053-1591/ac0eba