A theoretical prediction of super high-performance thermoelectric materials based on MoS₂/WS₂ hybrid nanoribbons

Modern society is hungry for electrical power. To improve the efficiency of energy harvesting from heat, extensive efforts seek high-performance thermoelectric materials that possess large differences between electronic and thermal conductance. Here we report a super high-performance material of consisting of MoS₂/WS₂ hybrid nanoribbons discovered from a theoretical investigation using nonequilibrium Green's function methods combined with first-principles calculations and molecular dynamics simulations. The hybrid nanoribbons show higher efficiency of energy conversion than the MoS₂ and WS₂ nanoribbons due to the fact that the MoS₂/WS₂ interface reduces lattice thermal conductivity more than the electron transport. By tuning the number of the MoS₂/WS₂ interfaces, a figure of merit ZT as high as 5.5 is achieved at a temperature of 600 K. Our results imply that the MoS₂/WS₂ hybrid nanoribbons have promising applications in thermal energy harvesting.