Effect of nitrogen as codoping on transition metal doped (ZnS)12(ZnS)12 clusters

• N codoping decreases the binding energy of TM doped (ZnS)12(ZnS)12 clusters.
• The ferromagnetism is enhanced significantly on N codoping in all TM doped cluster except Cr.
• The MM is mainly localized at the TM and N sites with small contribution of nearest S atoms.
• The p–d hybridization is responsible for observed magnetic behaviour.

The effect of nitrogen as codopant on electronic and magnetic properties of 3d   transition metal (TM) doped (ZnS)12(ZnS)12 cluster have been investigated using spin polarized calculations based on density functional theory.N as codopant decrease the binding energy of singly and doubly TM doped (ZnS)12(ZnS)12 cluster indicating relative decrease in structural stability. The ferromagnetism is enhanced significantly in the presence of nitrogen with a magnetic moment of 1μB with Mn, Fe and Co. N interact ferromagnetically withMn,Fe and Co and anti-ferromagnetically with Cr. The magnetism is mainly localized at the TM site and N site with small induced magnetic moment introduced at the nearest S atoms. The origin of MM may be due to 3d orbitals of TM dopant, 2p orbitals of N atoms and 3p orbitals of nearest neighbouring S atoms.

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