Geometric and electric properties of graphitic carbon nitride sheet with embedded single manganese atom under bi-axial tensile strain

摘要: Abstract In this paper, geometric, electric and magnetic properties of graphitic heptazine with embedded Mn atom under bi-axial tensile strain are investigated using density-functional theory the spin polarized generalized gradient approximation Hubbard U correction. The binding energy computed for systems found to uniformly decrease increase in small (0–5%). can be related N C bond angle within cavity which tries recover its sp 2 hybridized bond. projected density states (PDOS) strained/unstrained is also computed. It that covalent bonding 6 nitrogen atoms located at edge manganese CN1 mainly contributed by s, d zx z2 atom, as well sp-like orbitals these majority state respectively. Our calculations predict enhanced band gap (0.67 eV zero strain, 1.12 eV 4% strain) induced amount strain. attributed structural distortions sheet caused symmetric deformations lead backward shift σ-like atoms. Such may desirable diluted semiconductors, future spintronics, molecular magnet nanoelectronics devices.