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

SURFACE SCIENCE

卷:667

Article

Abdullahi, Yusuf Zuntu^1,3  Yoon, Tiem Leong¹  Halim, Mohd Mahadi¹  Hashim, Md. Roslan²  Lim, Thong Leng⁴ 

[1] Univ Sains Malaysia, Sch Phys, George Town 11800, Malaysia

[2] Univ Sains Malaysia, Inst Nanooptoelect, Res & Technol Lab, George Town 11900, Malaysia

[3] Kaduna State Univ, Fac Sci, Dept Phys, PMB 2339, Kaduna, Kaduna State, Nigeria

[4] Multimedia Univ, Fac Engn & Technol, Jalan Ayer Keroh Lama, Melaka 75450, Malaysia

关键词: Heptazine sheet;    Density-functional theory;    Fe embedment;    Mechanical and structural properties;    Electronic and magnetic property;   

DOI  :  10.1016/j.susc.2017.10.006

来源: Elsevier

【 摘 要 】

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 d(xy)/d(X2-y2) orbital of Fe atom, forcing the unoccupied P-z-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. (c) 2017 Elsevier B.V. All rights reserved.

【 授权许可】

Free