The transformation between black (corner sharing) and yellow (face sharing) polytypes of lead halide perovskites is a major performance bottleneck. We investigate phase intermixing through the simulation of stacking faults (nanodomains) that reveal a small thermodynamic cost but large electronic consequences in CsPbI3.
Bibliographical noteFunding Information:
We acknowledge the assistance of Caroline Boule and Samantha Hood in the early stages of the project. We are grateful to the UK Materials & Molecular Modelling Hub for resources, funded by EPSRC (EP/P020194/1). Via our membership of the UK’s HPC Materials Chemistry Consortium (EP/L000202, EP/R029431), this work used the ARCHER Supercomputer. This work was also supported by the National Research Foundation of Korea (NRF) grant funded by the Korean government (MSIT) (No. NRF-2020R1F1A1053606).
All Science Journal Classification (ASJC) codes
- Chemistry (miscellaneous)
- Renewable Energy, Sustainability and the Environment
- Fuel Technology
- Energy Engineering and Power Technology
- Materials Chemistry