Halogenation of SiGe monolayers: robust changes in electronic and thermal transport

-SiGe is attributed to the strong phonon anharmonic scattering and larger contribution of the three phonon process to anharmonic scattering. The semimetallic nature of the SiGe monolayer turns to semiconducting after halogenation. We have also calculated the electron relaxation time to study their precise thermoelectric parameters. The enhancement of the Seebeck coefficient and reduction in lattice thermal conductivity in the SiGe monolayer is observed after halogenation which results in the improvement of the thermoelectric figure of merit (ZT). The room temperature figure of merit, ZT, which is 0.112 for the SiGe monolayer, enhances significantly to 0.737 after addition of fluorine atoms. Our study suggests that the halogenation of two-dimensional materials can improve their thermoelectric properties.