DFT study of tunable electronic, magnetic, thermal, and optical properties of a Ga2Si6 monolayer

The electrical, magnetic, thermal and optical characteristics of Gallium (Ga) doped silicene are investigated using density functional theory (DFT). The effect of doping is studied by tuning dopant concentrations as well as examining varied doping distances, and atomic dopant interactions for the same substitutional doping concentration. The results indicate that the Ga atoms alter the band structure and the band gap in the silicene monolayer at various concentrations, which can be referred back to the repulsive interaction of Ga–Ga atoms. The band gap is determined by the interaction strength of the Ga–Ga atoms, the Coulomb repulsive force, and it does not always widen as doping concentration increases. In addition, our spin-polarized DFT calculations show that these monolayers behave like nonmagnetic semiconductors, exhibiting symmetric spin-up and spin-down channels. The repulsive interaction between the Ga atoms causes a symmetry breaking of the monolayers. As a consequence, a Ga dopant can open the band gap, leading to better thermoelectric properties such as the Seebeck coefficient and the figure of merit, as well as an increase in the optical response. As a result of our estimates, Ga doped silicene monolayers could be advantageous in thermoelectric and optoelectronic devices. [Display omitted] •Ga–Ga interaction can control electronic and thermal properties of silicene monolayer.•Ga–Ga interaction type is repulsive.•In a weak repulsive interaction of Ga–Ga atoms, a high ZT is found.•At strong Ga–Ga interaction, less promising optical and thermoelectric properties is seen.