Effects of atoms and molecules adsorption on electronic and magnetic properties of s-triazine with embedded Fe atom: DFT investigations
Yusuf Zuntu Abdullahi, Tiem Leong Yoon, Mohd Mahadi Halim, Md. Roslan, Hashim, and Thong Leng Lim
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.
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 (@) 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 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 @ systems are…
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Taxonomy
TopicsGraphene research and applications · MXene and MAX Phase Materials · 2D Materials and Applications