Two-dimensional graphitic carbon nitrides: Strain-tunable ferromagnetic ordering
A. Bafekry, M. Neek-Amal, F. M. Peeters
Abstract
Using first-principle calculations, we systematically study strain tuning of the electronic properties of two-dimensional graphitic carbon nitride nanosheets with empirical formula ${C}_{n}{N}_{m}$. We found the following: (i) the ferromagnetic ordered state in the metal-free systems $(n,m)=(4,3)$, (10,9), and (14,12) remains stable in the presence of strain of about $6%$. However, the system (9,7) loses its ferromagnetic ordering when increasing strain. This is due to the presence of topological defects in the (9,7) system, which eliminates the asymmetry between spin up and spin down of the ${p}_{z}$ orbitals when strain is applied. (ii) By applying uniaxial strain, a band gap opens in systems which are initially gapless. (iii) In semiconducting systems which have an initial gap of about 1 eV, the band gap is closed with applying uniaxial strain.