Published August 8, 2022
| Version v1
Dataset
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Structure of MAPbI3 surface models in VASP format
Authors/Creators
- 1. Departamento de Física, Facultad de Ciencias Naturales, Matemática y del Medio Ambiente (FCNMM), Universidad Tecnológica Metropolitana
- 2. Departamento de Química, Facultad de Ciencias, Universidad de Chile
- 3. Departamento de Física, Facultad de Ciencias, Universidad de Chile
Description
Structure of MAPbI3 surface models in VASP format, with the slab thickness of 6 stoichiometric units, along (001) planes. These models were generated for the study published in reference 1.
(1) Lodeiro, L.; Barría-Cáceres, F.; Jiménez, K.; Contreras, R.; Montero-Alejo, A. L.; Menéndez-Proupin, E. Methodological Issues in First-Principle Calculations of CH3NH3PbI3 Perovskite Surfaces: Quantum Confinement and Thermal Motion. ACS Omega 2020, 5 (45), 29477–29491. https://doi.org/10.1021/acsomega.0c04420.
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Additional details
Related works
- Is supplement to
- Journal article: 10.1021/acsomega.0c04420 (Handle)
References
- Lodeiro, L.; Barría-Cáceres, F.; Jiménez, K.; Contreras, R.; Montero-Alejo, A. L.; Menéndez-Proupin, E. Methodological Issues in First-Principle Calculations of CH 3 NH 3 PbI 3 Perovskite Surfaces: Quantum Confinement and Thermal Motion. ACS Omega 2020, 5 (45), 29477–29491. https://doi.org/10.1021/acsomega.0c04420.