Intrinsic Structural, Electrical, Thermal, and Mechanical Properties of the Promising Conductor Mo2C MXene

Mo2C, the newly synthesized MXene with a large lateral size and superconductivity property, has attracted increasing interest in material science. Employing first-principles density functional calculations, its intrinsic structural, electrical, thermal, and mechanical properties are investigated in this work. It is found that this MXene is nonmagnetic with a small molar volume. The electrical conductivity is predicted in the order of 106 Ω–1m–1, and its value is significantly influenced by doping. For thermal conductivity, both of the electron and phonon contributions are studied. At room temperature, the Mo2C’s thermal conductivity is determined to be 48.4 Wm–1 K–1, which can be further enhanced by increasing temperature and introducing n-type dopants. The specific heat and thermal expansion coefficient are also assessed, and their values at room temperature are calculated as 290 Jkg–1 K–1 and 2.26 × 10–6 K–1, respectively. Moreover, the thermal contraction of the MXene is found at low temperatures. Unde...