Nano Trends – A Journal of Nano Technology & Its Applications

Magnetic Properties of (ZnS)n (n=1-12) Cluster Due to B, C, N and O Doping

  1. Navjot Kaur
  2. Kanchan L Singh
  3. Hitesh Sharma

Abstract

First principal calculations have been performed using Spin polarized Density Functional Theory (DFT) to study the magnetic properties of B, N, C and O  doped  (ZnS)n (n = 1 to 12) nanoclusters. All dopants were doped at S site in (ZnS)n clusters.  The binding energy of (ZnS)n clusters decrease when doped with B, C and N atoms where as it increases with O doping.  The electronic HOMO-LUMO gap of (ZnS)n clusters decreases when doped with the non magnetic impurities w.r.t  pure (ZnS)n . No ferromagnetism was observed in pure (ZnS)n clusters which confirm the absence of  surface magnetism  or intrinsic magnetism. The B, C and N atoms induces magnetic moment of 1 µB (n≤10) & 3 µB for (n ≥ 11), 2 µB and 1 µB respectively. No ferromagnetism was observed in O doped (ZnS)n clusters. The local magnetic moment is mainly localized at B, N and C atoms in (ZnS)n clusters. The origin of ferromagnetism may be attributed due to strong p-d hybridization.  The results offers valuable insights for experimental work on introducing magnetism in ZnS systems. Keywords: DFT, ZnS Clusters, ferromagnetism, Non magnetic doping.
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