Theoretical method for screening high-efficiency perovskite sensitizer

Abstract

The invention discloses a theoretical method for screening a high-efficiency perovskite sensitizer. The method comprises the following steps: structurally optimizing a perovskite model on the basis of a first principle, and performing electronic and spectral characteristic calculation; analyzing a stable structure to obtain a lattice constant and bond length and bond angle characteristics; performing electronic and spectral characteristic calculation on perovskite by virtue of VASP (Vienna Ab-initio Simulation Package) software, drawing a charge density map, a state density map, an energy band structure chart and a spectrum chart by virtue of software such as VESTA and Origin, and analyzing the forbidden bandwidth of perovskite, an electron orbit transition rule, a crystal binding type, frontier orbit compositions and light absorption characteristics by virtue of a valence bond theory and an energy band theory; screening the high-efficiency perovskite sensitizer by comparing spectral absorption characteristics. According to the theoretical method for researching an internal mechanism of perovskite and screening the high-efficiency perovskite sensitizer, a direct theoretical guide is provided for the design of a perovskite solar cell, the research and development cycle of the cell is shortened, and research and development cost is lowered.

Description

technical field [0001] The present invention relates to the field of design and development research of photoelectric conversion materials for solar cells, in particular to a method for calculating perovskite structure and photoelectric properties using Vienna Ab-initio Simulation Package (VASP) software, which is characterized in that it uses Materials studio (MS) The software builds a series of new perovskite sensitizer models, and uses VASP software to calculate the structural properties and photoelectric properties of perovskite, and uses the valence bond theory and energy band theory to explain the internal mechanism and screen the perovskite sensitizer with the highest theoretical efficiency. sensitizer, providing theoretical guidance for the design of sensitizers for perovskite solar cells. Background technique [0002] Energy shortage and environmental pollution are two major problems facing human development today. The development and utilization of clean and pollut...

AI Technical Summary

Problems solved by technology

However, the theoretical research at this stage still lags behind the experimental research. The electron-hole separation and transport mechanism inside the perovskite is not fully understood. The first-principle calculations have been successfully applied to the exploration of the working mechanism of perovskite dye sensitizers. The experimental results can be verified and analyzed, and the carrier transport mechanism inside the sensitizer can be deeply explored from the atomic level, so as to speed up the progress of theoretical understanding of new materials, screen high-efficiency perovskite sensitizers, and provide perovskite solar energy Provide theoretical guidance for battery development and design

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