Thermoelectric properties of monolayered MnBi₂Te₄

The thermoelectric properties of monolayered MnBi 2 Te 4 are investigated using first‐principles calculations based on density functional theory (DFT) and Boltzmann transport theory. Our research indicates significant thermoelectric performance in monolayered MnBi 2 Te 4 , with a maximum figure of merit () and power factor () ranging from approximately 3.58 to 9.267 and 0.012 to 0.021 across a temperature range of 300–700 K. The exceptional thermoelectric performance of monolayered MnBi 2 Te 4 can be attributed to its unique structural and electronic properties, which lead to ultralow lattice thermal conductivity and high electrical transport properties. Ultralow lattice thermal conductivity as low as at 300 K is found in the monolayered MnBi 2 Te 4 , which is mainly contributed from the anharmonic scatterings of low‐frequency phonons. And high electronic conductivity and a notable Seebeck coefficient are also observed in our system, which has close relationship with its distinctive electronic band structure. Besides, the two‐dimensional structure makes it a great candidate to holding greater PF by enhancing the quantum confinement. Our findings may lay a strong theoretical groundwork for future experimental inquiries. Subsequent experimental investigations will be crucial to confirm these findings, refine synthesis methods, and explore the practical applications of monolayered MnBi 2 Te 4 in thermoelectric devices.