Effect of Fe doping on optoelectronic properties of CdS nanostructure: Insights from DFT calculations

Sikander, Azam Effect of Fe doping on optoelectronic properties of CdS nanostructure: Insights from DFT calculations. Physica B.

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Abstract

Cadmium sulfide has been the subject of wide studies due to its vast applications in solar cells. Bilayer system of Fe doped CdS is used for the synthesis of metal coated semiconductor nanocrystals to fabricate a variety of electroluminescent and optical devices. The electronic and optical properties of Fe doped CdS nanostructures were investigated by first-principles computations. The electronic properties (band structures and densities of states) have been estimated to evaluate the effect of the Fe doping on the electronic and optical properties of CdS
nanostructure. Results show that the properties of CdS are changed when Fe is doped in the parent material.
Calculations reveal a semiconducting nature with different behavior for both spin up and down band structures. Fe induced change in the studied properties nanostructured CdS is discussed. Absorption characteristics of Fe doped CdS may be related to the change among valence band and vacant d-orbitals of Fe.

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