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The nanohybrid materials composed of donor–acceptor assemblies have received serious attention in designing next generation solar cells. The fabrication of such devices with optimized performances largely relies on our understanding of the electronic structure viz., the energy band alignment, extent of charge separation, etc. of the nanohybrids. The present chapter aims to discuss some of the recent results of our own studies and that of other researchers on nanohybrid materials. Our emphasis will be on the qualitative understanding of the electron injection efficiencies and electron–hole recombination dynamics through the analysis of electronic energy levels of the nanohybrid systems.

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