Issue 48, 2022

First-principles study on bilayer SnP3 as a promising thermoelectric material

Abstract

The bilayer SnP3 is recently predicted to exfoliate from its bulk phase, and motivated by the transition of the metal-to-semiconductor when the bulk SnP3 is converted to the bilayer, we study the thermoelectric performance of the bilayer SnP3 using first-principles combined with Boltzmann transport theory and deformation potential theory. The results indicate that the bilayer SnP3 is an indirect band gap semiconductor and possesses high carrier mobility. The high carrier mobility results in a large Seebeck coefficient observed in both n- and p-doped bilayer SnP3, which is helpful for acquiring a high figure of merit (ZT). Moreover, by analyzing the phonon spectrum, relaxation time, and joint density of states, we found that strong phonon scattering makes the phonon thermal conductivity extremely low (∼0.8 W m−1 K−1 at room temperature). Together with a high power factor and a low phonon thermal conductivity, the maximum ZT value can reach up to 3.8 for p-type doping at a reasonable carrier concentration, which is not only superior to that of the monolayer SnP3, but also that of the excellent thermoelectric material SnSe. Our results shed light on the fact that bilayer SnP3 is a promising thermoelectric material with a better performance than its monolayer phase.

Graphical abstract: First-principles study on bilayer SnP3 as a promising thermoelectric material

Supplementary files

Article information

Article type
Paper
Submitted
07 Sep 2022
Accepted
14 Nov 2022
First published
17 Nov 2022

Phys. Chem. Chem. Phys., 2022,24, 29693-29699

First-principles study on bilayer SnP3 as a promising thermoelectric material

H. Song, X. Zhang, P. Yuan, W. Hu and Z. Gao, Phys. Chem. Chem. Phys., 2022, 24, 29693 DOI: 10.1039/D2CP04167G

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements