Atomistic insight into the chemical instability of metal halide perovskites
Qihua Li defended his PhD thesis at the Department of Mechanical Engineering on July 1st.
The hydrophilicity of perovskites and the presence of unavoidable defects make them prone to degradation during both the crystal growth process and device operation.
Understanding the degradation mechanisms caused by water and oxygen is crucial for improving chemical stability. However, gaining deeper insights into these mechanisms through experiments poses significant challenges.
Using DFT
Density functional theory (DFT) calculations offer a complementary approach at the atomistic level, enabling the study of key quantities such as adsorption energies, geometric structures, and chemical bonding analysis.
In his PhD thesis, Qihua Li used the chemical bonding analysis to understand the relation between the key quantities. He carried out a systematic study of the mechanisms of the chemical instability of MHPs, finding the effect of the composition on the moisture instability of MHPs, the effect of charge and defect on the oxygen induced instability and the role of defect passivators and ligands on influencing the chemical bond of MHPs.
Based on these findings, Li and his collagues provided strategies to improve the chemical stability by compositional engineering, defect passivation, and optimizing crystal growth.
Title of PhD thesis: . Supervisors: David Smeulders, Silvia Gaastra-Nedea, and Shuxia Tao.
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