Properties of Pure and distorted Nickel Sulfide Ni1-xS and NiS1-x

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Chhama Pandeya, Gulzar Ahmeda, C.Kumar Dixitc, Yamini Sharmab

Abstract

The dimorphic behaviour of Nickel monosulfide consists high temperature hexagonal phase and low temperature rhombohedral phase. We focused our study for the high temperature hexagonal phase of NiS. On the creation of defect in NiS the space group is changed from P63/mmc to P-3m1 and P-6m2 for Ni+S and NiS+ respectively. Ni-S bond length is 2.35 Å which is in very good agreement with experimental Ni-S bond length of 2.39 Å[7]. We also studied the effect of potentials on the band structure of NiS and found that number of states of Fermi level marginally decreases for positive potential gradient and increases for negative potential gradient maintaining its metallic nature. Partial density of states confirmed that near fermi level Ni-d states and S-p states affect all optical, electronic as well as thermal properties. Here we compared both hexagonal and millerite phases of NiS and found that both phases are nearly similar. In the context of optical properties we found that we can enhance or reduce the intensities of transitions in different regions. The order of resistivity for different stochiometry of NiS are Ni1-xS> NiS1-x> NiS and for effect of different potentials gradient the order of resistivity are NiS3eV>NiS1.5eV>NiS>NiS-1.5eV>NiS-3eV.

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