Theoretical insights into the thermoelectric transport performance of the MoP 2 Ga 2 S 2 monolayer

• Published in: Physical chemistry chemical physics : PCCP 2024-12, Vol.26 (48), p.29913
• Main Authors: Wang, Xin-Yu, Yang, Xin, Meng, Xiang-Hui, Shen, Yan-Qing, Shuai, Yong, Ai, Qing, Zhou, Zhong-Xiang
• Format: Article
• Language: English
• ISSN: 1463-9084

Since the MoSi N monolayer was synthesized experimentally, the family of 2D septuple-layer MoSi N -like materials have attracted widespread attention. However, to date, research on such materials in the thermoelectric field has been rarely reported. In this work, combining first-principles calculations and Boltzmann transport equations, we have investigated the electronic and thermal transport properties of the MoP Ga S monolayer. The analysis of the phonon spectrum proves that the MoP Ga S monolayer is dynamically stable. The inherent low thermal conductivity of MoP Ga S of 0.55 W m K is mainly attributed to the anticrossing behavior of longitudinal acoustic phonons and low-frequency optical phonons, resulting in strong phonon-phonon scattering. The high Seebeck coefficient of 1190 μV K with a high power factor illustrates that MoP Ga S exhibits excellent electronic transport properties. Furthermore, the increase in temperature promotes the electrical transport while reducing the thermal conductivity. The present work demonstrates that the MoP Ga S monolayer exhibits excellent thermoelectric performance and provides a new perspective for the research of septuple-layer materials in the thermoelectric field.