Effects of atoms and molecules adsorption on electronic and magnetic properties of s-triazine with embedded Fe atom: DFT investigations

AbstractWe employ first-principles calculations to study the mechanical, geometrical, electronic and magnetic properties of Fe atom embedded s-triazine () system under the influence of external environment. Our results show that the binding energy of can be modulated by an applied tensile deformation and perpendicular electric field. The non-magnetic semiconducting property of pure s-triazine sheet () is found to change upon embedding of Fe atom in the porous site of the sheet. It is revealed that the system exhibit half-metallic electronic character with a magnetic moment in the order similar to that of an isolated Fe atom. Furthermore, electronic and magnetic properties of the systems are preserved up to a maximum value of 10 V/nm in electric field strength and 6% tensile strain. Interestingly, we find that the half-metallic electronic character can be tuned into semiconductor via adsorption of atoms and molecules into the system. The magnetic moment of with adsorbed atoms/molecules is also modified. Ou...