Spectral investigations, inhibition efficiency analysis and a TD-DFT study on tuning the light harvesting efficiency (LHE) of heterocyclic 5-nitro-1,3-benzodioxole as a photosensitizer for dye sensitized solar cells (DSSCs)

Abstract

The vibrational wavenumber of 5-nitro-1,3-benzodioxole (NBD) are obtained and the complete assignments are performed on the basis of the total energy distribution (TED) of the vibrational modes. The results are compared with experimental frequencies that are obtained from FT-IR and FT-Raman spectra. The NBO analysis of NBD is carried out, which showed the effective energy interaction between the nitrogen lone pair oxygen atom and the sigma antibonding orbitals of the N–O bond. The chemical shifts of the hydrogen and carbon atoms of NBD are determined with the help of computed ¹H and ¹³C NMR spectra. Non-linear optical behaviour is also investigated by the determination of the first hyperpolarizability. This result indicates that NBD is a good candidature for NLO study. In order to analyse the light harvesting efficiency of NBD, donor and acceptor groups are introduced in it as the substituents. All the systems that are designed theoretically in this study are highly red shifted as compared to NBD due to the donor and acceptor substituents. Hence the better dye sensitized solar cell (DSSC) efficiency on the NBD is distinguished in these calculations. However further chemical modification of NBD, such as adding highly effective electron acceptors and donors, is suggested, which could raise the light harvesting efficiency (LHE) of the DSSC.