Copper complex molecules as dye-sensitizers: Hybrid MetaGGA and standard + van der Waals functionals

• Published in: Journal of molecular graphics & modelling 2024-05, Vol.128, p.108724-108724, Article 108724
• Main Authors: Camacho-Montes, H., Aizpuru, A.P. Leyva, Dominguez-Garcia, R., Guzman-Pando, A., Camarillo-Cisneros, J.
• Format: Article
• Language: English
• Subjects: Absorption spectra; Copper - chemistry; Copper complex; Dye-sensitized; Hydrophobic and Hydrophilic Interactions; Quantum Theory; Solar cell
• ISSN: 1093-3263; 1873-4243
• DOI: 10.1016/j.jmgm.2024.108724

This study focuses on the use of Density Functional Theory calculations with two main approaches: computational chemistry and computational physics. The following three cases were considered for the derivation: (I) computational chemistry using the M06 hybrid functional, (II) computational chemistry using the standard PBE functional including vdW interactions, and (III) computational physics using the standard PBE functional including vdW interactions and periodic boundary conditions. Since the approximation using hybrid functionals M06 has been extensively validated, this method was used as a reference. The second and third methods are less expensive, it is ideal for use to extend large systems. From the sensitized molecules are found in the gas phase and include solvent effects through the integral equation formalism polarizable continuum model. In a systematic analysis of 15 Cu complex molecules, a complete characterization for DSSCs has been carried out and molecular geometry, electronic and optical measurements have been reported. [Display omitted] •UV-Vis spectra were calculated by TD-DFT for the M06+lanl2dz and PBE+vdW theories.•Molecular orbitals were calculated as expected for nature and properties of DSSCs.•The total and atomization energies for each functional group were clearly related.•Solvent as a medium was crucial for the accurate description of the DSSC molecules.