Abstract
First principles investigations are employed to unveil the superior adsorption properties of Si2BN. The interactive Si atoms provide strong interactions with heavy metals that enhance the adsorption energy and charge transfer. The narrow energy gap of Si2BN increases/ decreases by adsorption of As/Ni. The antiferromagnetic state in Si2BN transforms to ferromagnetic by the adsorption of As and kept unchanged after adsorbing Ni. The UV-Vis spectrum shifts to higher energies after adsorption, thus can be used as a characteristic tool. The slight decrease of the Gibbs free energy and the obtained positive frequencies from IR spectra insure spontaneous and stable adsorption.