Influence of Al doping on optical properties of CdS/PVA nanocomposites: Theory and experiment

Abstract

In the present work theoretical and experimental studies of aluminium doped cadmium sulphide polyvinyl alcohol (Al:CdS/PVA) nanocomposites have been carried out. Tetrahedral cluster AlCd 9 S 2 (SH) 18 ] 1-has been encapsulated by small segments of polyvinyl alcohol (PVA) chains in order to simulate experimental environment of nanocomposites. Density functional theory (DFT) using local density approximation (LDA) functionals is employed to study the broadening of band gap upon ligation of nanoclusters. We have used in situ chemical route to synthesize nanocomposites. Optical band gap has been calculated from both experimental and theoretical approach.