MoS2 Nanoribbons Thermoelectric Generators

TL;DR

This paper designs and simulates MoS2 nanoribbon-based thermoelectric generators, showing high ZT values and significantly higher thermoelectric currents than silicon thin films, using advanced computational methods.

Contribution

It introduces a novel thermoelectric generator design based on MoS2 nanoribbons and provides detailed simulation results demonstrating their superior performance.

Findings

High ZT values for MoS2 nanoribbons identified

Thermoelectric current in MoS2 nanoribbons exceeds silicon films by orders of magnitude

Electronic and phonon transmission spectra calculated using DFTB-NEGF and Stillinger-Weber potential

Abstract

In this work, we have designed and simulated new thermoelectric generator based on monolayer and few-layer MoS2 nanoribbons. The proposed thermoelectric generator is composed of thermocouples made of both n-type and p-type MoS2 nanoribbon legs. Density Functional Tight-Binding Non-Equilibrium Green's Function (DFTB-NEGF) method has been used to calculate the transmission spectrum of MoS2 armchair and zigzag nanoribbons. Phonon transmission spectrum are calculated based on parameterization of Stillinger-Weber potential. Thermoelectric figure of merit, ZT, is calculated using these electronic and phonon transmission spectrum. Monolayer and bilayer MoS2 armchair nanoribbons are found to have the highest ZT value for p-type and n-type legs, repectively. Moreover, we have compared the thermoelectric current of doped monolayer MoS2 armchair nanoribbons and SZi thin films. Results indicate that thermoelectric current of MoS2 monolayer nanoribbons is several orders of magnitude higher than that of Si thin films.