Anisotropic thermoelectric behavior in armchair and zigzag mono- and fewlayer MoS(2) in thermoelectric generator applications

In this work, we have studied thermoelectric properties of monolayer and fewlayer MoS(2) in both armchair and zigzag orientations. Density functional theory (DFT) using non-equilibrium Green’s function (NEGF) method has been implemented to calculate the transmission spectra of mono- and fewlayer MoS(2) in armchair and zigzag directions. Phonon transmission spectra are calculated based on parameterization of Stillinger-Weber potential. Thermoelectric figure of merit, ZT, is calculated using these electronic and phonon transmission spectra. In general, a thermoelectric generator is composed of thermocouples made of both n-type and p-type legs. Based on our calculations, monolayer MoS(2) in armchair orientation is found to have the highest ZT value for both p-type and n-type legs compared to all other armchair and zigzag structures. We have proposed a thermoelectric generator based on monolayer MoS(2) in armchair orientation. Moreover, we have studied the effect of various dopant species on thermoelectric current of our proposed generator. Further, we have compared output current of our proposed generator with those of Silicon thin films. Results indicate that thermoelectric current of MoS(2) armchair monolayer is several orders of magnitude higher than that of Silicon thin films.