Machine Learning-Driven Insights for Phase-Stable FA_xCs_1–xPb(I_yBr_1–y)₃ Perovskites in Tandem Solar Cells

JACS Au, Journal Year: 2025, Volume and Issue: 5(4), P. 1771 - 1780

Published: March 13, 2025

The inherent chemical tunability of perovskite materials has spurred extensive research into composition engineering within the community. However, identifying optimal across a broad range variations still remains significant challenge. Conventional trial-and-error methods are prohibitively expensive and environmentally taxing for comprehensive screening. Here, we employed machine learning-accelerated atomic simulation to guide design stable solar cells absorbers. Our approach entailed training neural network (NN) potential using data generated from first-principles calculations, yielding NN exhibiting high accuracy. Utilizing this potential, constructed phase diagram FA x Cs1-x Pb(I y Br1-y )3 (where 0 ≤ 1 1, denotes formamidinium cation). Integrating with band gap diagram, successfully identified global compositions tandem applications 1.7 1.8 eV gaps. We have that all >1.8 gaps thermodynamically vulnerable segregation developed strategy stabilize unstable phases by suppressing kinetics. Finally, theoretical predictions were confirmed corresponding experiments. results suggest creating perovskites/Si encounters less severe challenges in addressing issues than perovskites/perovskites )3.

Language: Английский

Study of Thermalization Mechanisms of Hot Carriers in BABr-Added MAPbBr3 for the Top Layer of Four-Junction Solar Cells

Nanomaterials, Journal Year: 2024, Volume and Issue: 14(24), P. 2041 - 2041

Published: Dec. 19, 2024

The hot carrier multi-junction solar cell (HCMJC) is an advanced-concept with a theoretical efficiency greater than 65%. It combines the advantages of cells and higher power conversion (PCE). thermalization coefficient (Qth) has been shown to slow down by order magnitude in low-dimensional structures, which will significantly improve PCE. However, there have no studies calculating Qth MAPbBr3 quantum dots so far. In this work, values after BABr addition were calculated based on power-dependent steady-state photoluminescence (PD-SSPL). Their peak positions PD-SSPL increased from 2.37 2.71 eV adding BABr. fitting shows that, BABr, decreased 2.64 ± 0.29 mW·K−1·cm−2 2.36 0.25 mW·K−1·cm−2, indicating lower relaxation rate. This because passivates surface defects, slowing process. work lays foundation for framework combining perovskite materials, suggests that appropriate passivation potential further reduce make QDs modified more suitable as top absorption layer HCMJCs.

Language: Английский