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Crystal and electronic structures of substituted halide perovskites based on density functional calculation and molecular dynamics
Durability of organo-lead halide perovskite are important issue for its practical application in a solar cells. In this study, using density functional theory (DFT) and molecular dynamics, we theoretically investigated a crystal structure, electronic structure, and ionic diffusivity of the partially...
| Autores principales: | , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
North Holland Publishing
2017
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5364368/ https://www.ncbi.nlm.nih.gov/pubmed/28366974 http://dx.doi.org/10.1016/j.chemphys.2016.12.007 |