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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 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. Our findings may serve as a guide for future applications of
structures in spintronics devices.
Acknowledgements
T. L. Yoon wishes to acknowledge the support of Universiti Sains Malaysia RU grant [grant number 1001/PFIZIK/811240]. Figures showing atomic model and 2D charge-density difference plots are generated using the XCRYSDEN program. We gratefully acknowledge Dr. Chan Huah Yong from the School of Computer Science, USM, for providing us computing resources to carry out part of the calculations done in this paper.