2D-transition metal dichalcogenides for energy efficient thermoelectrics

To develop the sustainable and energy-efficient technologies, the MoS_2, has garnered attention as a promising thermoelectric material due to its exceptional transport properties [1-2]. This work aims to develop a compact and highly efficient thermoelectric platform at the nanoscale by employing such inexpensive 2D material, while also advancing the understanding of the underlying physics. We solve the semi-classical Boltzmann transport equation within the constant relaxation time approximation under the purview of first-principles density functional theory to investigate the unique features of the bulk 2H and monolayer MoS₂ material system. Particular emphasis is dedicated to the computations of thermoelectric and energy transport parameters. Our thorough investigation shows that for the p-type of carriers, the bulk 2H and monolayer MoS₂ exhibit high Seebeck coefficients of 1514 and 1550 μV/K at 500 K, respectively. Moreover, at 700 K, the bulk 2H and monolayer MoS₂ reveal ultrahigh power factor values of 8.48 × 10¹¹ and 3.21 × 10¹¹ Wm⁻¹K⁻²s⁻¹ for n-type carriers, respectively. The investigation shows that the bulk MoS₂ has major promise as a thermoelectric material for advanced energy device applications.



References:

[1] G. J. Snyder and E. S. Toberer, Nat. Mater. 7, 105 (2008).

[2] M. Kayyalha, J. Maassen, M. Lundstrom, L. Shi, and Y. P. Chen, J. Appl. Phys. 120 (2016).