Theoretical investigation using DFT of quinoxaline derivatives for electronic and photovoltaic effects

摘要

Photovoltaic properties of solar cells based on fifteen organic dyes have been studied in this work. B3LYP/6-311G (d,p) methods are realized to obtain geometries and optimize the electronic properties, optical and photovoltaic parameters for some quinoxaline derivatives. The results showed that time dependent DFT investigations using the CAM-B3LYP method with the polarized split-valence 6-311G (d,p) basis sets and the polarizable continuum model PCM model were sensibly able to predict the excitation energies, the spectroscopy of the compounds. HOMO and LUMO energy levels of these molecules can make a positive impact on the process of electron injection and dye regeneration. Gaps energy Δ , short-circuit current density , light-harvesting efficiency LHE, injection driving force ΔG , total reorganization energy λ and open-circuit photovoltage enable qualitative predictions about the reactivity of these dyes.