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

摘要: Density-functional theory calculations with spin-polarized generalized gradient approximation and Hubbard $U$ correction is carried out to investigate the mechanical, structural, electronic magnetic properties of graphitic heptazine embedded $\mathrm{Fe}$ atom under bi-axial tensile strain applied perpendicular electric field. It was found that binding energy system decreases as more increases field strength applied. Our also predict a band gap at peak value 5 but expense structural stability system. The opening due distortion in structure caused by repulsive effect cavity between lone pairs edge nitrogen atoms $\mathrm{d}_{{xy}}/\mathrm{d}_{x^2-y^2}$ orbital Fe atom, hence unoccupied $\mathrm{p}_z$-orbital forced shift towards higher energy. up 10 $\mathrm{V/nm}$ well preserved despite obvious buckled structure. Such may be desirable for diluted semiconductors, spintronics, sensing devices.