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). effect doping is studied by tuning dopant concentrations as well examining varied distances, atomic interactions for the same substitutional concentration. results indicate that Ga atoms alter band structure gap in monolayer at various concentrations, which can be referred back to repulsive interaction Ga-Ga atoms. determined strength atoms, Coulomb force, it does not always widen concentration increases. In addition, our spin-polarized DFT calculations show these monolayers behave like nonmagnetic semiconductors, exhibiting symmetric spin-up spin-down channels. between causes a symmetry breaking monolayers. As consequence, open gap, leading better thermoelectric properties such Seebeck coefficient figure merit, an increase response. result estimates, could advantageous optoelectronic devices.