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

Monolayer CdGaInS is an excellent optoelectronic material, but its thermoelectric properties remain unexplored. Through first-principles studies, we investigate the thermoelectric transport properties of monolayer CdGaInS. 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 CdGaInS and its applications as a promising thermoelectric material.