Inspired by the excellent stability of exhibited by experimentally synthesized two-dimensional (2D) MoSi₂N₄ layered material, the thermal and electronic transport, and thermoelectric (TE) properties of MgAl₂Te₄ monolayer are systematically investigated using the First-principles calculations and Boltzmann transport theory. The mechanical stability, dynamic stability, and thermal stability (900 K) of the MgAl₂Te₄ monolayer are demonstrated, respectively. The MgAl₂Te₄ monolayer exhibits a bandgap of 1.35 eV using the HSE06 functional in combination with spin-orbit coupling (SOC) effect. Band convergence in the valence band is favorable to improve the thermoelectric properties. The rattling thermal damping effect caused by the weak bonding of MgTe bonds in MgAl₂Te₄ monolayer leads to ultra-low lattice thermal conductivity (0.95/0.38 W/mK@300 K along the x-/y-direction), which is further demonstrated by the phonon group velocities, phonon relaxation time, Grüneisen parameters, and scattering mechanisms. The optimal zT of 3.28 at 900 K is achieved for the p-type MgAl₂Te₄ monolayer, showing the great promising prospect for the excellent p-type thermoelectric material. Our current work not only reveals the underlying mechanisms responsible for the excellent TE properties, but also elaborates the promising thermoelectric application of MgAl₂Te₄ monolayer material at high temperature.

受实验合成的二维（2D）MoSi ₂ N _{4层状材料表现出的优异稳定性的启发，使用第一原理计算系统地研究了MgAl 2} Te ₄单层的热和电子输运以及热电（TE）性能和玻尔兹曼输运理论。分别证明了MgAl ₂ Te _{4单层的机械稳定性、动态稳定性和热稳定性（900 K）。}使用HSE06泛函与自旋轨道耦合（SOC）效应相结合，MgAl ₂ Te _{4单层表现出1.35 eV的带隙。}价带内的能带收敛有利于提高热电性能。_{MgAl 2} Te ₄单层中Mg Te键的弱键合引起的剧烈热阻尼效应导致超低晶格热导率（沿x / y方向为0.95/0.38 W/mK@300 K），即声子群速度、声子弛豫时间、Grüneisen 参数和散射机制进一步证明了这一点。p型MgAl ₂ Te ₄单层在900 K时达到了3.28的最佳zT，显示出优异的p型热电材料的巨大前景。_{我们目前的工作不仅揭示了优异的TE性能的潜在机制，而且阐述了MgAl 2} Te ₄单层材料在高温下有前景的热电应用。