Effect of vacancy defect and strain on the structural, electronic and magnetic properties of carbon nitride 2D...

We investigate the electronic and magnetic properties of CnNm(C₆N₆, C₂N, C₃N and C₃N₄) using density functional tight-binding (DFTB) method. We find that these compounds are dynamically stable and their electronic band gaps are in the range of 0.59-3.28 eV. We show that the electronic structure is modulated by strain and the semiconducting behavior is well preserved except for C₃N at +5% biaxial strain, where a transition from semiconductor to metal was observed. Under +3% biaxial strain, C₃N₄undergoes a transition from an indirect (K-Γ) to a direct (Γ-Γ) band gap. Moreover, band gap of C₂N transforms from direct (Γ-Γ) to indirect (M-Γ) under +4% biaxial strain. However, no change in the nature of the band gap of C₆N₆. Further, when the studied materials under uniaxial tensile strain, their bandgaps reduce. Our theoretical study showed that an indirect-to-direct nature transition may occur for C₆N₆and for C₃N₄, which broadens their applications. On the other hand, magnetism is observed in all N-vacancy defected CnNm, which encourages its application in spintronic. Moreover, calculations of formation energies indicate that N-vacancy is energetically more favorable than C-vacancy in both C₂N and C₃N₄. Opposite behavior found for C₆N₆and C₃N.