Machine Learning for Halide Perovskite Materials ABX₃ (B = Pb, X = I, Br, Cl) Assessment of Structural Properties and Band Gap Engineering for Solar Energy.

ABSTRACT: The exact control of material properties essential for solar applications has been made possible because of perovskites' compositional engineering. However, tackling efficiency, stability, and toxicity at the same time is still a difficulty. Mixed lead-free and inorganic perovskites have lately shown promise in addressing these problems, but their composition space is vast, making it challenging to find good candidates even with high-throughput approaches. We investigated two groups of halide perovskite compound data with the ABX₃ formula to investigate the formation energy data for 81 compounds. The structural stability was analyzed over 63 compounds. For these perovskites, we used new library data extracted from a calculation using generalized-gradient approximation within the

SUBMITTER: Alhashmi A 

PROVIDER: S-EPMC10095675 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature