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Paper   IPM / P / 17657
School of Physics
  Title:   Equilibrium and nonequilibrium thermoelectric efficiency of monolayer molybdenum diselenide/gold junctions
1.  S. Izadi Vishkayi
2.  M. Bagheri Tagani
  Status:   Published
  Journal: Phys. Rev. B
  Vol.:  108
  Year:  2023
  Pages:   075431
  Supported by:  IPM
Transition metal dichalcogenide devices are composed of a two-dimensional (2D) sheet connected to metallic electrodes. The interface between the 2D material and metallic junction significantly affects the performance of the device. Herein, we investigate the equilibrium and nonequilibrium thermoelectric performance of a device composed of MoSe$_2$ as the central region and Au(111) as the electrode by combining density functional theory and Green's function formalism. In the linear response regime, the maximum of the thermopower is directly related to the length of the MoSe$_2$, and the figure of merit increases linearly with temperature so it is more than one at 600 K. In the nonequilibrium regime, the differential thermopower is strongly dependent on the external potential difference. In addition, thermoelectric efficiency approaches one when the electrochemical potential of the colder electrode is higher than that of the hotter one and the temperature difference is tuned. Findings unveil that the thermopower of the TMD-based junctions can be significantly tuned under nonequilibrium conditions, demonstrating their potential for thermoelectric applications.

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