Monolayer MoS2 Nanoribbons as a Promising Material for Both n-type and p-type Legs in Thermoelectric Generators

Abstract

First-principles calculations have been performed to study the thermoelectric properties of monolayer MoS2 armchair nanoribbons (ACNRs). The electronic behavior of nanoribbons is dominated by the presence of edge states that are dependent on the number of zigzag chains across the nanoribbon. In addition, it is found that the phonon thermal conductance of monolayer MoS2 ACNRs is smaller than monolayer films due to phonon edge scattering. This effect is more pronounced in narrower nanoribbons, which leads to a higher ZT value compared to a monolayer MoS2 sheet. The effects of sulfur vacancy and edge roughness on the thermoelectric properties of MoS2 ACNRs have also been studied. We found that edge roughness decreased ZT values compared to those of perfect nanoribbons, as its impact on electrical conductance is more severe than on phonon thermal conductance. Sulfur vacancy, however, improved ZT in some subbands. It is shown that ZT values as high as 4 for electron-doped and 3 for hole-doped nanoribbons can be achieved at T = 500 K. The ability to achieve high ZT values for both p-type and n-type nanoribbons makes monolayer MoS2 ACNR a promising candidate for future solid-state thermoelectric generators.