Issue 32, 2024

Ultralow lattice thermal conductivity and excellent thermoelectric performance of monolayer CdGaInS4: a first-principles investigation

Abstract

Monolayer CdGaInS4 is an excellent optoelectronic material, but its thermoelectric properties remain unexplored. Through first-principles studies, we investigate the thermoelectric transport properties of monolayer CdGaInS4. The results show that the degenerate weakly dispersive valence band results in an ultrahigh Seebeck coefficient, and the small parabolic electron pockets lead to good electron mobility and conductivity. The ultralow lattice thermal conductivity is attributed to the complete decoupling and softening of the low frequency out-of-plane mode and the strong bonding anharmonicity, giving rise to significant phonon scattering. These results provide good physical descriptors for the search for and theoretical design of excellent two-dimensional thermoelectric materials, and motivate relative measurements in monolayer CdGaInS4 and its applications as a promising thermoelectric material.

Graphical abstract: Ultralow lattice thermal conductivity and excellent thermoelectric performance of monolayer CdGaInS4: a first-principles investigation

Supplementary files

Article information

Article type
Paper
Submitted
11 Apr 2024
Accepted
15 Jul 2024
First published
16 Jul 2024

Phys. Chem. Chem. Phys., 2024,26, 21485-21492

Ultralow lattice thermal conductivity and excellent thermoelectric performance of monolayer CdGaInS4: a first-principles investigation

F. Kuang, S. Kang, W. Huang, Y. Xu and Y. Qi, Phys. Chem. Chem. Phys., 2024, 26, 21485 DOI: 10.1039/D4CP01491J

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