Issue 22, 2024

A theoretical prediction of thermoelectrical properties for novel two-dimensional monolayer ZrSn2N4

Abstract

Nowadays, there has been significant interest in two-dimensional (2D) materials for thermoelectrical (TE) application due to their intrinsic high electrical conductivity and weak phonon transport ability. Since a series of novel 2D 7-atomic materials (such as the MoSi2N4 monolayer) have been proposed (Y. L. Hong et al., Science, 2020, 369, 670), some of them are expected to be potential TE materials. In this study, through a combination of first-principles calculations and semi-classical Boltzmann transport theory, we systemically investigate the electrical and thermal transport properties of the original 2D ZrSn2N4 monolayer. It is interesting to find that p-type (n-type) doped ZrSn2N4 has a high PF value of 3.13 (2.71) mW m−1 K−2 at 1200 K. Besides, the high phonon anharmonic scattering results in a low thermal conductivity of 3.27 (3.57) W m−1 K−1 for p-type (n-type) ZrSn2N4 at 1200 K. Consequently, the optimal ZT values for p-type (n-type) doped ZrSn2N4 show a moderate level of 1.15 (0.91) at 1200 K. These results suggest the great potential of the ZrSn2N4 monolayer as a TE material.

Graphical abstract: A theoretical prediction of thermoelectrical properties for novel two-dimensional monolayer ZrSn2N4

Article information

Article type
Paper
Submitted
24 Jan 2024
Accepted
02 May 2024
First published
06 May 2024

J. Mater. Chem. A, 2024,12, 13474-13487

A theoretical prediction of thermoelectrical properties for novel two-dimensional monolayer ZrSn2N4

S. Feng, H. Qi, W. Hu, X. Zu and H. Xiao, J. Mater. Chem. A, 2024, 12, 13474 DOI: 10.1039/D4TA00532E

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