Effect of Electron-Phonon Interaction and Ionized Impurity Scattering on the Room-Temperature Thermoelectric Properties of Bulk MoSe2

We study the thermoelectric properties of bulk MoSe(2 )within relaxation time approximation including electron-phonon and ionized impurity interactions using first-principles calculations at room temperature. The anisotropy of this two-dimensional layered metal dichalcogenide is studied by calculations of electron mobility in the cross-plane and the in-plane directions. We show that the cross-plane mobility is two orders of magnitude smaller than the in-plane one. The inclusion of van der Waals interactions further lowers the carrier mobility in the cross-plane direction but minimally affects the in-plane one. The results for in -plane electrical mobility and conductivity are in close agreement with experimentally reported values, indicating the accuracy of the calculations. The Seebeck coefficient calculations show that this coefficient is primarily dictated by the band structure. The details of relaxation times and inclusion of van der Waals interactions only slightly change the Seebeck coefficient. The in-plane thermo-electric power factor reaches a maximum value of 20 mu W cm(-1) K(-2 )at a carrier concentration of 1.5 x 10(20 )cm(-3) at 300 K.

Automated summary

We studied the thermoelectric properties of bulk MoSe2 at room temperature using first-principles calculations and relaxation time approximation. We found that the cross-plane mobility of this material is two orders of magnitude smaller than the in-plane mobility. The inclusion of van der Waals interactions had minimal effect on the Seebeck coefficient. The computed results were in close agreement with experimental values, indicating the accuracy of the calculations.