2024/06/26 by Fang Pan, Pan, Fang, Lin Yang +9
Chemistry · Earth and Planetary Sciences · Physics and Astronomy · #Inorganic Chemistry and Materials #nanoparticles nucleation surface interactions #Advanced Chemical Physics Studies
paper · pdf · doi:10.48550/arxiv.2406.18013
The primary challenge of density-functional-theory exploration of alloy systems concerns the size of computational model. Small alloy models can hardly exhibit the chemical disorder properly, while large models induce difficulty in sampling the alignments within the massive material space. We study this problem with the γ phase of the mixed halide inorganic perovskite alloy CsPbBr2Cl. The distribution of alloy formation energy becomes narrower when the size of the model system increases along √(2)×√(2)×2, 2×2×2, and 2√(2)×2√(2)×2 models. This is primarily because the distribution of Br distribution parameters, which plays a leading role in determining the formation energy range, is more narrow for larger models. As a result, larger entropy stability effect can be observed with larger models especially at high temperatures, for which the approximation using mixing entropy based on the ideal solution model becomes better.