| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 1515162 | Journal of Materiomics | 2015 | 18 Pages |
Abstract
We carried out first-principles calculations to investigate the methylammonium iodide terminated (MAI-T) and PbI2 terminated (PBI2-T) of CH3NH3PbI3 (001) surface. Highlight its the calculated surface energies show that the MAI-T is thermodynamically more stable than the PBI2-T one under the equilibrium growth condition. Band gap of PBI2-T is obviously smaller than that of MAI-T due to the surface Pb states. Band gaps of MAI-T decrease with increasing thickness, while band gaps of PBI2-T are insensitive to the slab thickness.
Related Topics
Physical Sciences and Engineering
Materials Science
Electronic, Optical and Magnetic Materials
Authors
Wei Geng, Chuan-Jia Tong, Zhen-Kun Tang, ChiYung Yam, Yan-Ning Zhang, Woon-Ming Lau, Li-Min Liu,