First principle calculation of thermoelectric transport performances of new dual transition metal MXene

The quantum restriction effect of charge carriers in two-dimensional materials can significantly improve their power factors. MXene, as a new type of two-dimensional double transition metal material, has attracted extensive attention due to thermoelectric properties, and higher controllability than single transition metal MXene, which has potential applications in thermoelectric devices. In this work, new two-dimensional monolayer double transition metal MXene, i.e. TiZrCO₂ and VYCO₂, are designed and their stabilities, electronic and thermoelectric properties are studied by the first principles and Boltzmann transport theory. It has been shown that both are indirect bandgap semiconductors with mechanical, thermodynamic and kinetic stability, and their thermoelectric properties (Seebeck coefficients, electrical and electronic thermal conductivities and lattice thermal conductivities) in a temperature range from 300 K to 900 K are studied. For the optimal carrier concentration at 300 K, the p-type TiZrCO₂ power factor is 11.40 mW/(m·K²), much higher than that of n-type one, and the VYCO₂ power factor of p-type (2.80 mW/(m·K²)) and n-type (2.20 mW/(m·K²)) are similar to each other. At 300 K, TiZrCO₂ and VYCO₂ have low lattice thermal conductivities of 5.08 W/(m·K) and 3.22 W/(m·K), respectively, and the contributions of optical phonon to the lattice thermal conductivity are both about 30%, i.e. 2.14 W/(m·K) and 1.09 W/(m·K) at 900 K, respectively. At the same time, it is found that at 300 K, when the material sizes of TiZrCO₂ and VYCO₂ are within 12.84 nm and 5.47 nm respectively, their lattice thermal conductivities are almost unchanged, and can be adjusted by adjusting the compositions. At 900 K, the thermoelectric value of p-type TiZrCO₂ and VYCO₂ reach 1.83 and 0.93, respectively, which are better than those of n-type, 0.23 and 0.84. The double transition metals MXene TiZrCO₂ and VYCO₂ have better thermoelectric properties than the single transition metal MXene (such as Sc₂C(OH)₂, <i>ZT</i> = 0.5), and have the potential applications in new thermoelectric materials with excellent comprehensive properties. A set of calculation methods used in this paper can also provide some reference for exploring the thermoelectric properties of a new double transition metal element MXene.