Emerging Janus TiVC MXene for Thermoelectric Applications

A detailed first‐principles study is performed to systematically examine electronic, mechanical, and thermoelectric behavior of Janus TiVC MXene. It exhibits metallic character, while the absence of imaginary phonon frequencies and the negative cohesive energy (−3.68 eV/atom) indicate strong dynamic stability. The thermal stability of the material was evaluated through ab initio molecular dynamics (AIMD) at 300 and 800 K, which inherently account for anharmonic vibrational effects. Elastic‐constant analysis and strain‐energy fitting reveal high in‐plane stiffness, moderate Poisson's ratio, and robust structural stability, confirming the ability of TiVC MXene to withstand anisotropic loading conditions. Thermoelectric transport properties, explored using the Boltzmann transport formalism, show an improved Seebeck coefficient, high electrical conductivity, and a competitive power factor across a wide temperature range. Such favorable balance between Seebeck coefficient and reduced total thermal conductivity boosts the figure of merit ( ZT ), thereby positioning the Janus TiVC MXene serves as a promising platform for high‐temperature thermoelectric devices.