Wang Li, Chang Wen-Li, Sun Zi-Qi, Zhang Zi-Meng
The School of Mathematics and Physics, Lanzhou Jiaotong University 88 Anning West Road, Anning District Lanzhou Cit 730070 China
RSC Adv. 2022 May 12;12(23):14377-14383. doi: 10.1039/d2ra01077a.
Using the first-principle calculations combined with the Boltzmann transport theory, we studied the thermoelectric properties of YCT (T = O, F, OH) MXenes. Specifically, the Seebeck coefficient, thermal and electrical conductivities under constant relaxation time approximation were calculated. Results show that for p-type carriers, YCO has the largest power factor of up to 0.0017 W m K when the carrier concentration is 4.067 × 10 cm at 900 K, at the same temperature, for n-type carriers, the concentration is 9.376 × 10 cm, the power factor in YC(OH) is 0.0026 W m K. In particular, the figure of merit in YCF is 1.38 at 900 K because of its low thermal conductivity, indicating that it can be considered a potential medium-temperature thermoelectric material. In addition, the thermodynamics properties within 32 GPa and 900 K, such as bulk modulus, heat capacity and thermal expansion, are also estimated using the quasi-harmonic Debye model. Our results may offer some valuable hints for the potential application of YCT (T = O, F, OH) in the thermoelectric field.
结合第一性原理计算和玻尔兹曼输运理论，我们研究了YCT（T = O、F、OH）MXenes的热电性能。具体而言，计算了在恒定弛豫时间近似下的塞贝克系数、热导率和电导率。结果表明，对于p型载流子，当载流子浓度在900 K时为4.067×10 cm时，YCO具有高达0.0017 W m K的最大功率因数；在相同温度下，对于n型载流子，浓度为9.376×10 cm时，YC(OH)中的功率因数为0.0026 W m K。特别地，由于其低热导率，YCF在900 K时的优值为1.38，表明它可被视为一种潜在的中温热电材料。此外，还使用准谐德拜模型估计了在32 GPa和900 K范围内的热力学性质，如体积模量、热容量和热膨胀。我们的结果可能为YCT（T = O、F、OH）在热电领域的潜在应用提供一些有价值的线索。
