Analytical study of the thermoelectric properties in silicene

Abstract

Theoretically, we investigate the thermoelectric (TE) properties namely, electrical conductivity (σ), diffusion thermopower (S d), power factor (PF), electronic thermal conductivity (κ e) and thermoelectric figure of merit (ZT) for silicene on Al2O3 substrate. TE coefficients are obtained by solving the Boltzmann transport equation taking account of the electron scattering by all the relevant scattering mechanisms in silicene, namely charged impurity (CI), short-range disorder (SD), intra- and inter-valley acoustic (APs) and optical (OPs) phonons, and surface optical phonons (SOPs). The TE properties are numerically studied as a function of temperature T (2–400K) and electron concentration n s(0.1–10 × 1012 cm−2). The calculated σ and S dare found to be governed by CIs at low temperatures (T< ∼ 10 K), similar to that in graphene. At higher T, they are found to be mainly dominated by the intra- and inter-valley APs. The resultant σ (S d) is found to decrease (increase) with increasing T, whereas PF remains nearly constant for T> ∼ 100 K. On the other hand, n s dependence shows that σ (S d) increases (decreases) with increasing n s; with PF relatively constant at lower n s and then decreases with increasing n s. At room temperature, the calculated σ (S d) in silicene is closer to that in graphene and about an order of magnitude greater (less) than that in monolayer (ML) MoS2. The κ e is found to be weakly depending on T and Wiedemann–Franz law is shown to be violated. We have predicted a maximum PF ∼3.5 mW m−1 K−2, at 300 K for n s = 0.1 × 1012 cm−2 from which the estimated ZT = 0.11, taking a theoretically predicted lattice thermal conductivity κ l = 9.4 Wm−1 K−1, is a maximum. This ZT is much greater than that of graphene and ML MoS2. The ZT is found to decrease with the increasing n s. The ZT values for other values of n s in silicene, at 300 K, also show much superiority over graphene, thus making silicene a preferred thermoelectric material because of its relatively large σ and very small κ l.