Kuang Fangguang, Kang Shuying, Huang Wei, Xu Yongqiang, Qi Yu
School of Physics and Electronic Information, Gannan Normal University, Ganzhou 341000, China.
Phys Chem Chem Phys. 2024 Aug 14;26(32):21485-21492. doi: 10.1039/d4cp01491j.
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.
单层CdGaInS是一种优异的光电子材料，但其热电性能尚未得到探索。通过第一性原理研究，我们研究了单层CdGaInS的热电输运性质。结果表明，简并的弱色散价带导致了超高的塞贝克系数，而小的抛物线形电子口袋导致了良好的电子迁移率和电导率。超低的晶格热导率归因于低频面外模式的完全解耦和软化以及强的键合非谐性，从而产生了显著的声子散射。这些结果为寻找和理论设计优异的二维热电材料提供了良好的物理描述，并推动了在单层CdGaInS中的相关测量及其作为有前途的热电材料的应用。
