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

作者：Zhang, Zhongwei; Xie, Yuee^*; Peng, Qing; Chen, Yuanping^*

来源：Scientific Reports, 2016, 6(1): 21639.

DOI：10.1038/srep21639

• ELECTRONIC TRANSPORT-PROPERTIES
• INPLANE HETEROSTRUCTURES
• VAPOR COMPRESSION
• MONOLAYER

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.

• 出版日期2016-2-17
• 单位湘潭大学