Publication

Abstract : In this work, for the first time, the effects of nonmetallic dopants (Boron, Nitrogen, Phosphorus) in monolayer two-dimensional (2D) Silicene (Si) have been extensively investigated for SO adsorption using Density Functional Theory (DFT) based on first principle approach. It has been observed that the SO is preferentially adsorbed on the Silicon atoms, where the presence of neighboring dopant atoms alters the local charge distributions at the adsorption site and tends to enhance the molecular adsorption. Next, the influence of SO adsorption on the structural and electronic property of doped Si is systematically analyzed. The results exhibit that SO adsorption changes the spatial distribution of electronic states near the Fermi level resulting in significant modulation in the bandgap and effective masses of the doped lattice. Among different doping species, Nitrogen demonstrates the strongest molecular adsorption and charge transfer, and after molecular adsorption induces the largest density of states peak near the Fermi level.