WSe₂ Nanoribbons: New High-Performance Thermoelectric Materials

In this work, we first systematically investigate the ballistic transport properties of armchair WSe₂ nanoribbons by using first-principles method. An enhancement in thermoelectric figure of merit (ZT) is discovered from monolayer to nanoribbons. To explore the origin of the enhancement mechanism, H-passication is introduced into the systems to make a comparison. The introduction of H-passivation stabilizes the dangling bonds at the ribbon edge and reduces the enhancement. It comfirms our suspect that the enhancement may be contributed from the disorder edge effect owing to the existence of dangling bonds. Our work provides instructional theoretical evidence for the application of armchair WSe₂ nanoribbons as promising thermoelectric materials. The enhancement mechanism of disorder edge effect can also highlight the exploration of achieving outstanding thermoelectric materials.