English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Zendy Plus

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Zendy Tools

Zendy Open

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.

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