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

## TL;DR

This study uses first-principles calculations to explore how embedding Fe atoms in s-triazine and adsorbing atoms or molecules affect its electronic and magnetic properties, revealing tunable half-metallicity and potential spintronics applications.

## Contribution

It demonstrates that the electronic and magnetic properties of Fe-embedded s-triazine can be modulated by external stimuli and adsorption, providing new insights for spintronics device design.

## Key findings

- Fe@C6N6 exhibits half-metallic behavior with magnetic moments similar to isolated Fe.
- Electronic and magnetic properties are stable under certain electric fields and tensile strains.
- Adsorption of atoms/molecules can tune the half-metallicity into semiconducting states.

## Abstract

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 of external environment. Our results show that the binding energy of $\mathrm{Fe}$@${\mathrm C_6}{\mathrm N_6}$ can be modulated by an applied tensile deformation and perpendicular electric field. The non-magnetic semiconducting 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 $\mathrm{Fe}$@${\mathrm C_6}{\mathrm N_6}$ system exhibits half-metallic electronic character with a magnetic moment in the the order similar to that of an isolated Fe atom. Furthermore, electronic and magnetic properties of the $\mathrm{Fe}$@${\mathrm C_6}{\mathrm N_6}$ 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 of $\mathrm{Fe}$@${\mathrm C_6}{\mathrm N_6}$ system can be tuned into 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 is also modified. Our findings may serve as a guide for future applications of $\mathrm{Fe}$@${\mathrm C_6}{\mathrm N_6}$ structures in spintronics devices.