DFT study of tunable electronic, magnetic, thermal, and optical properties of a Ga$_2$Si$_6$ monolayer

TL;DR

This study uses density functional theory to explore how gallium doping affects the electronic, magnetic, thermal, and optical properties of silicene monolayers, revealing tunable band gaps and enhanced thermoelectric and optical performance.

Contribution

It provides a detailed DFT analysis of Ga doping effects on silicene, highlighting how dopant concentration and interactions influence properties and potential device applications.

Findings

Ga doping modifies band structure and band gap in silicene.

Ga doped silicene behaves as a nonmagnetic semiconductor.

Doping enhances thermoelectric and optical properties.

Abstract

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 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.