Electronic and thermoelectric properties of atomically thin C₃Si₃/C and C₃Ge₃/C superlattices

The nanostructuring of graphene into superlattices offers the possibility of tuning both the electronic and thermal properties of graphene. Using classical and quantum mechanical calculations, we have investigated the electronic and thermoelectric properties of the atomically thin superlattice of C₃Si₃/C (C₃Ge₃/C) formed by the incorporation of Si (Ge) atoms into graphene. The bandgap and phonon thermal conductivity of C₃Si₃/C (C₃Ge₃/C) are 0.54 (0.51) eV and 15.48 (12.64) W m⁻¹ K⁻¹, respectively, while the carrier mobility of C₃Si₃/C (C₃Ge₃/C) is 1.285 × 10⁵ (1.311 × 10⁵) cm² V⁻¹ s⁻¹ at 300 K. The thermoelectric figure of merit for C₃Si₃/C (C₃Ge₃/C) can be optimized via the tuning of carrier concentration to obtain the prominent ZT value of 1.95 (2.72). (paper)