MoS2 nanoribbons as promising thermoelectric materials

摘要: The thermoelectric properties of MoS2 armchair nanoribbons with different width are studied by using first-principles calculations and Boltzmann transport theory, where the relaxation time is predicted from deformation potential theory. Due to dangling bonds at edge, there obvious structure reconstruction which plays an important role in governing electronic properties. investigated found be semiconducting indirect gaps, exhibit interesting width-dependent oscillation behavior. smaller gap nanoribbon N = 4 (Here, N represents number dimer lines or zigzag chains across ribbon width) leads a much larger electrical conductivity 300 K, outweighs relatively thermal when compared those N = 5, 6. As result, ZT values can optimized 3.4 (p-type) 2.5 (n-type) room temperature, significantly exceed performance most laboratory results reported literature.