Optical properties of Ga and in doped CdS nanocomposites: An experimental and first principles study

• Experimental and theoretical study of CdS/PVA (Ga and In doped) nanocomposites.
• Experimental conditions mimicked by capping CdS clusters with (PVA) chains.
• Frontier molecular orbital (FMO) plot show charge transfer between PVA and CdS.
• Good agreement in experimentally and theoretically obtained optical band gap values.

Present work deals with Ga and In doped CdS nanocomposites by experimental and theoretical means. For theoretical simulations, we considered Supertetrahedron (Tn) cluster models of substitutionally and interstially (Ga, In) doped CdS. To mimic experimental conditions polyvinyl alcohol (PVA) chain fragments were allowed to cap the clusters. Structural and electronic properties have been calculated using density functional theory (DFT). Frontier molecular orbital (FMO) plots indicate that transfer of charge occurs between organic (polymer) and inorganic (semiconducting nanoclusters) moieties. The transfer of charge leads to longevity of hybrid nanocomposites. Nanocomposites have been synthesized by the in situ chemical method at room temperature and characterized using XRD, TEM, FTIR and UV spectroscopy. DFT has been employed to simulate optical properties. There is a good agreement in optical band gap calculated from experimental method and theoretical approach.

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