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Paper   IPM / Physic / 16540
School of Physics
  Title:   Thermoelectric properties of hydrogenated Sn2Bi monolayer under mechanical strain: a DFT approach
1.  M.A. Mohebpour
2.  S. Izadi Vishkayi
3.  M. Bagheri Tagani
  Status:   Published
  Journal: Physical Chem. Chemical Phys.
  Vol.:  22
  Year:  2020
  Pages:   23246-23257
  Supported by:  IPM
Bismuth based structures are among the most promising candidates for thermoelectric applications. Recently, a semiconducting binary compound with stoichiometry of Sn2Bi has been synthesized, showing a strong spin–orbit coupling effect and high electron–hole asymmetry. Motivated by the experiment, we performed a density functional theory calculation combined with the semiclassical Boltzmann transport equation to investigate the thermoelectric properties of the stabilized Sn2Bi monolayer. It is demonstrated that the mobility is strongly dependent on the strain. It is 2389 (186) cm2 V−1 s−1 for hole (electron) in relaxed monolayer, but it becomes 1758 (1758) cm2 V−1 s−1 by applying a 2.5

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