Dr. John Henshaw Profile

Dr. John Henshaw

at The Univ of Tulsa

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Proceedings Article | 10 March 2023 Presentation + Paper

First-principles density functional calculations for non-lead perovskites

Emily Esther, Peifen Zhu, John Henshaw

Proceedings Volume 12416, 1241603 (2023) https://doi.org/10.1117/12.2649453

KEYWORDS: Perovskite, Lead, Solar cells, Modeling, Absorption, Chlorine, Analytical research, Bromine, Ultraviolet radiation, Optical properties

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The possibility of replacing lead in perovskites with other elements in 2D and 3D perovskites is explored. The most highly efficient perovskites are made with an inorganic-organic compound with lead. The influence on band structure, the density of states, and absorption coefficient are explored using first-principals density functional calculations. The advantages and disadvantages of 2D vs. 3D perovskites and their efficiency for energy conversion are also discussed. Ab initio DFT methods were used and implemented using a VASP software package. This research is important because perovskites solar cells are the most efficient solar cells currently studied by researchers, but they are prevented from being introduced to the market due to their instability. Perovskites are unstable and break down when they encounter things that they would commonly encounter during their application including moisture, high UV light, and excessive heat. When the perovskite structure starts to break down, lead is released into the environment.

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