XMoSiN2 (X = S, Se, Te): A novel 2D Janus semiconductor with ultra-high carrier mobility and excellent thermoelectric performance

Abstract Two-dimensional (2D) semiconductor is a potential candidate for thermoelectric materials due to its high Seebeck coefficient. However, its high lattice thermal conductivity limits its applications in the field of thermoelectric materials. Here, we constructed an unsymmetrical 2D Janus semiconductor X MoSiN 2 ( X = S, Se, Te) based on to significantly reduce the lattice thermal conductivity to only one-sixth that of at 300 K. We found that X MoSiN 2 had an ultra-high carrier mobility up to 4640 cm 2 V −1 s −1 leading to a metal-like electrical conductivity. Meanwhile, X MoSiN 2 reserved the high Seebeck coefficient of . The lower lattice thermal conductivity and metal-like electrical conductivity resulted in excellent thermoelectric performance. possessed a record-high ZT value of 3.57 at 900 K. We believed that other materials with a similar structure to X MoSiN 2 can also be potential candidates for high-performance thermoelectric materials. Our work provides valuable insights into designing novel high-performance thermoelectric materials.