Computational investigation on the geometry and electronic structures and absorption spectra of metal-porphyrin-oligo- phenyleneethynylenes-[60] fullerene triads

Masoud Tale Moghim; Saeed Jamehbozorgi; Mahyar Rezvani; Majid Ramezani

doi:10.1016/j.saa.2022.121488

Computational investigation on the geometry and electronic structures and absorption spectra of metal-porphyrin-oligo- phenyleneethynylenes-[60] fullerene triads

Spectrochim Acta A Mol Biomol Spectrosc. 2022 Nov 5:280:121488. doi: 10.1016/j.saa.2022.121488. Epub 2022 Jun 23.

Authors

Masoud Tale Moghim¹, Saeed Jamehbozorgi², Mahyar Rezvani³, Majid Ramezani⁴

Affiliations

¹ Department of Chemistry, Faculty of Science Arak Branch, Islamic Azad University, Arak, Iran.
² Department of Chemistry, Faculty of Science Hamedan Branch, Islamic Azad University, Hamedan, Iran. Electronic address: sjamehbozorgi@gmail.com.
³ Department of Chemistry, Faculty of Science Hamedan Branch, Islamic Azad University, Hamedan, Iran. Electronic address: Mahyar.rezvani@gmail.com.
⁴ Department of Chemistry, Faculty of Science Hamedan Branch, Islamic Azad University, Hamedan, Iran.

PMID: 35759932
DOI: 10.1016/j.saa.2022.121488

Abstract

In this work, we focus our attention on the influence of 2nd-row transition metals on the structural geometries, electronic structures, and absorption characteristics of porphyrin linked with the C₆₀ fullerene with oligo-p-phenyleneethynylenes (MP-C₆₀-oligo-PPEs) compounds. The DFT/B3PW91-D3 and CAM-B3LYP-D3/6-31G (d) calculations revealed that various metals embedded within the porphyrin moiety give different bridge conformations and different HOMO-LUMO energy levels. We calculate the UV-Vis spectra and absorption parameters using the time-dependent ZINDO/S approach. Our findings indicate that all the compounds have enhanced absorptions in the visible light range, and their molecular orbital energies adopt the condition of sensitizers. However, all of the complexes except down spin states exhibit considerably charge spatial separation. The results suggest that the ZnP-C₆₀-oligo-PPEs triad can meet the necessary conditions of the sensitizer of dye-sensitized solar cells (DSSCs) in comparison with other counterparts and could be an optimum triad compound for potential application in photovoltaic devices.

Keywords: DFT; Global descriptors; Metalloporphyrine; Solar cell; Triad; UV–Vis spectra.