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

摘要

We employ first-principles calculations to study the mechanical, geometrical,electronic and magnetic properties of Fe atom embedded s-triazine($\mathrm{Fe}$@${\mathrm C_6}{\mathrm N_6}$) system under the influence ofexternal environment. Our results show that the binding energy of$\mathrm{Fe}$@${\mathrm C_6}{\mathrm N_6}$ can be modulated by an appliedtensile deformation and perpendicular electric field. The non-magneticsemiconducting property of pure s-triazine sheet (${\mathrm C_6}{\mathrm N_6}$)is found to change upon embedding of Fe atom in the porous site of the sheet.It is revealed that the $\mathrm{Fe}$@${\mathrm C_6}{\mathrm N_6}$ systemexhibits half-metallic electronic character with a magnetic moment in the theorder similar to that of an isolated Fe atom. Furthermore, electronic andmagnetic properties of the $\mathrm{Fe}$@${\mathrm C_6}{\mathrm N_6}$ systemsare preserved up to a maximum value of 10 V/nm in electric field strength and6\% tensile strain. Interestingly, we find that the half-metallic electroniccharacter of $\mathrm{Fe}$@${\mathrm C_6}{\mathrm N_6}$ system can be tunedinto a semiconductor via adsorption of atoms and molecules into the$\mathrm{Fe}$@${\mathrm C_6}{\mathrm N_6}$ system. The magnetic moment of$\mathrm{Fe}$@${\mathrm C_6}{\mathrm N_6}$ with adsorbed atoms/molecules isalso modified. Our findings may serve as a guide for future applications of$\mathrm{Fe}$@${\mathrm C_6}{\mathrm N_6}$ structures in spintronics devices.