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Thermoelectric properties in monolayer [Formula: see text] nanoribbons with Rashba spin–orbit interaction

Shokri, Aliasghar, Salami, Nadia
Journal of materials science 2019 v.54 no.1 pp. 467-482
electric field, electrical conductivity, energy, models, molybdenum disulfide, temperature, thermal conductivity
In this work, we present a detailed investigation of the influences of intrinsic spin–orbit coupling (ISOC) as well as Rashba spin–orbit coupling (RSOC) on thermoelectric properties of molybdenum disulfide ([Formula: see text]) nanoribbons with armchair and zigzag edges, theoretically. For this purpose, we generalize the tight-binding model including the effects of the ISOC on all the atoms and a RSOC induced by a vertical electric field. By the calculation of the quantum spin-dependent transmission function from the recursive non-equilibrium Green’s function model using the multi-band Slater–Koster tight-binding method, the electrical and thermal currents flowing to the right lead can be obtained from the Landauer–Büttiker formulae. Hence, the temperature-dependent electrical conductance (G), the thermal conductivity ([Formula: see text]), the Seebeck thermopower (S), and the thermoelectric efficiency (ZT) are discussed. The results predict a noticeable semiconducting behavior with n type, which exhibits a linear temperature dependence of the gap energy for both nanoribbons. The predicted ZT values demonstrate that the [Formula: see text] nanoribbons can be optimized to exhibit very good thermoelectric performance in which its value is not affected under influence of the electric field-induced RSOC in the ZMoS[Formula: see text] nanoribbon (regardless of the AMoS[Formula: see text] nanoribbon). Based on the used model, a large Seebeck coefficient is obtained in both types of the nanoribbons. Our results may be useful in designing novel thermoelectric devices based on two-dimensional materials as one of suitable nanoscale device.