First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom


Abdullahi, Yusuf Zuntu and Yoon, Tiem Leong and Halim, Mohd Mahadi and Hashim, Md. Roslan and Lim, Thong Leng (2018) First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom. Surface Science, 667. pp. 112-120. ISSN 0039-6028

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Density-functional theory (DFT) calculations with spin-polarized generalized gradient approximation and Hubbard U correction are carried out to investigate the mechanical, structural, electronic and magnetic properties of graphitic heptazine with embedded Fe atom under bi-axial tensile strain and applied perpendicular electric field. It was found that the binding energy of heptazine with embedded Fe atom system decreases as larger tensile strain is applied, while it increases as larger electric field strength is applied. Our calculations also predict a band gap at a peak value of 5% tensile strain but at expense of the structural stability of the system. The band gap open up at 5% tensile strain is due to distortion in the structure caused by the repulsive effect in the cavity between the lone pairs of the edge nitrogen atoms and orbital of Fe atom, forcing the unoccupied pz- orbital is forced to shift toward higher energy. The electronic and magnetic properties of the heptazine with embedded Fe system under perpendicular electric field up to a peak value of 8 V/nm is also well preserved despite an obvious buckled structure. Such properties are desirable for diluted magnetic semiconductors, spintronics, and sensing devices.

Item Type: Article
Uncontrolled Keywords: Density functionals, Heptazine sheet, Density-functional theory, Fe embedment, Mechanical and structural properties, Electronic and magnetic property
Subjects: Q Science > QC Physics > QC 1-75 General
Divisions: Faculty of Engineering and Technology (FET)
Depositing User: Ms Rosnani Abd Wahab
Date Deposited: 10 Nov 2020 14:08
Last Modified: 10 Nov 2020 14:08


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