Antiferromagnetic pyrite compound MnTe₂ is a newly discovered high-performance thermoelectric material. However, its electric and thermal transport performance remained unexplored so far. In this work, the first-principle calculations based on the density functional theory were applied to predict the electric and thermal transport performance of MnTe₂. The band structures showed that Te atoms dominate the band energies near the fermi level. The calculated electric transport performance of MnTe₂ from BoltzTraP2 package showed that n-type MnTe₂ possesses a higher power factor than that of p-type in the carrier concentration range from 10¹⁹ to 10²¹ cm^-3. The peak power factor with electronic relaxation time of n-type MnTe₂ at 800 K is 3.05×10¹⁵ μW K^-2 cm^-1 s^-1 at a lower carrier concentration of 0.78×10²¹ cm^-3 while p-type is 2.18×10¹⁵ μW K^-2 cm^-1 s^-1 at a higher carrier concentration of 1.35×10²¹ cm^-3. It suggests that high-performance n-type doped MnTe₂ is easier to be obtained experimentally. Due to the low average phonon velocity of 2064 m·s^-1, MnTe₂ has a low lattice thermal conductivity of 0.72 W m^-1 K^-1 at 800 K. The calculated charged point defect formation energy of several possible n-type doping elements showed that Y or La substituting Mn atom and Cl or Br substituting Te atom are the most possible n-type doping point defects. Combined with the optimal carrier concentration of 0.78×10²¹ cm^-3 at 800 K, stoichiometric A_0.07Mn_0.93Te₂ (A = Y, La) and MnTe_1.93B_0.07 (B = Cl, Br) are expected to possess high thermoelectric properties reaching the theoretical peak power factor with electronic relaxation time of 3.05×10¹⁵ μW K^-2 cm^-1 s^-1 and the lattice thermal conductivity of 0.72 W m^-1 K^-1.

反铁磁黄铁矿化合物MnTe ₂是一种新发现的高性能热电材料。然而，迄今为止，其电和热传输性能仍未得到探索。在这项工作中，基于密度泛函理论的第一性原理计算被应用于预测MnTe ₂的电和热传输性能。能带结构表明，Te 原子在费米能级附近支配能带能量。BoltzTraP2 封装的 MnTe _{2 的}电输运性能计算表明，在载流子浓度范围为 10 ¹⁹至 10 ²¹ cm ^{-3 时}，n 型 MnTe ₂具有比 p 型更高的功率因数. 在 0.78×10 ²¹ cm ^-3的较低载流子浓度下，n 型 MnTe ₂在 800  K 的电子弛豫时间峰值功率因数为 3.05×10 ¹⁵ μW K ^-2 cm ^-1 s ^-1而 p 型为2.18×10 ¹⁵ μW K ^-2 cm ^-1 s ^-1在更高的载流子浓度 1.35×10 ²¹ cm ^-3。这表明通过实验更容易获得高性能的n型掺杂MnTe ₂。由于2064 m·s ^-1的低平均声子速度，MnTe ₂   在 800 K 时具有 0.72  W  m ^-1 K ^-1的低晶格热导率。 几种可能的 n 型掺杂元素的带电点缺陷形成能计算表明 Y 或 La 取代 Mn 原子和 Cl 或 Br 取代 Te 原子最可能的 n 型掺杂点缺陷。结合800 K时0.78×10 ²¹  cm ^-3的最佳载流子浓度 ，化学计量的A _0.07 Mn _0.93 Te ₂ (A = Y, La)和MnTe _1.93 B _0.07(B = Cl, Br) 预计具有达到理论峰值功率因数的高热电性能，电子弛豫时间为 3.05×10 ¹⁵ μW K ^-2 cm ^-1 s ^-1和晶格热导率为 0.72  W  m ^-1 K ^-1。