Quantum chemical study of a new class of sensitisers: influence of the substitution of aromatic rings on the properties of copper complexes

Abstract

We present a computational study of new copper complexes with potential applications as sensitisers for solar cells. The applied methodology for this study is based on the density functional theory (DFT) and time-dependent DFT, using the B3LYP, PBE0 and M06 functionals with the LANL2DZ (D95V on first row), 6-31G(d,p), 6-311G(d,p) and DZVP basis sets. Optimised molecular structure, the absorption spectra, the molecular orbitals energies and the chemical reactivity parameters that arise from conceptual DFT were calculated. Solvent effects have been taken into account by an implicit approach, namely, the polarisable continuum model (PCM), using the non-equilibrium version of the integral equation formalism of the PCM model. Interesting work for experimentalists in the dye sensitised solar cells’ field.

Keywords:

• copper complex
• molecular structure
• absorption spectrum
• chemical reactivity
• dye sensitiser
• solar cells

Acknowledgements

This work has been supported by Consejo Nacional de Ciencia y Tecnología (CONACYT) and Centro de Investigación en Materiales Avanzados, S.C. (CIMAV), and Universidad Autónoma de Sinaloa (UAS) and Dirección de Investigación y Posgrado by PROFAPI 2012/040. J.B.L. gratefully acknowledges a fellowship from CONACYT.