Abstract
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.
Highlights
Thermal transport properties of the hybrid nanoribbons can be calculated as follow
The Stillinger-Weber (SW) potential[47] parameters used to describe the interatomic interactions in the hybrid nanoribbons can be obtained by the software GULP based on molecular dynamics scheme[48,49]
In the GULP, the force constant is given by the second derivatives with respect to the potential energy, and they only include the harmonic components
Summary
]† are the retarded and ∑βa ) = − 2ImV Cβgβγ V Advanced Green’s βC is the coupling function of the β lead. The electronic conductance σ, Seebeck coefficient S, and electronic thermal conductance ke can be calculated based on the Onsager’s relations and Landauer’s theory of quantum transport:[5,11,33] σ (μ, T) = e2L0(μ, T), (2)
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