Method for designing and screening copper-based bipyridine dye sensitizer

Abstract

The invention discloses a method for designing and screening a copper-based bipyridine dye sensitizer. The method utilizes a density functional theory (DFT) to structurally design and characterize copper-based bipyridine dye sensitizer molecules; utilizing a natural valence bond theory (NBO) and a frontier molecular orbital theory to analyze the orbit and energy level information of the dye sensitizer molecules; utilizing a time-dependent density functional theory (TD-DFT) to study the Ultraviolet-Visible (UV-VIS) absorption spectroscopy and excited-state lifetime of the dye sensitizer molecules; utilizing the first-principles to optimize the semiconductor adsorption configuration of the dye sensitizer molecules, and analyze electronic excitation and transfer paths; utilizing a Tomasi's Polarized Continuum Model (PCM) to study the solvent effect, the electronic transmission process and the electronic injection rate. The study and development cycle of new materials is shortened, the study and development cost is reduced, the material waste is reduced, a direct theoretical guidance is provided for industrial selection, and design of novel copper-based bipyridine dye sensitizer, and meanwhile, a lot of manpower, material and financial resources can be saved.

Description

technical field [0001] The invention relates to the field of design and development research of photoelectric conversion materials for solar cells, in particular to a method for designing and screening copper-based bipyridine dye sensitizers, which is characterized in that a series of novel copper-based bipyridine dye sensitizers are designed through calculation and simulation. oxidizing agent, and use density functional theory (DFT) and time-dependent density functional theory (TD–DFT) to study its photoelectric conversion mechanism and electron injection semiconductor mechanism in the operation of dye-sensitized solar cells (DSSC), and then from the theoretical The dye sensitizer with excellent performance was screened out. Background technique [0002] Realizing economic and social sustainable development under the dual constraints of energy shortage and environmental pollution has become a common problem faced by all mankind, which requires people to solve it by changing...

AI Technical Summary

Problems solved by technology

However, non-precious metal dye sensitizers have recently attracted attention due to the scarcity, high cost and pollution of precious metal ruthenium.

However, the initial Cu-based dye sensitizers did not show higher photoelectric conversion efficiency due to insufficient compatibility with semiconductors and electrolyte solutions. Therefore, improving the matching performance of Cu-based dye sensitizers by improving their molecular configuration will It will greatly improve the photoelectric conversion efficiency, and Cu-based dye sensitizers also show great application prospects.

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