Journal
NANOMATERIALS
Volume 11, Issue 8, Pages -Publisher
MDPI
DOI: 10.3390/nano11082119
Keywords
2D Ruddlesden-Popper hybrid perovskites; first-principles study; band structures; optoelectronic properties
Categories
Funding
- Shandong Provincial Nature Science Foundation [ZR2020MA081, ZR2019MA037, ZR2018BA031]
- National Natural Science Foundation of China (NFSC) [11904212]
- Research Leader Program of Jinan Science and Technology Bureau
- [2019GXRC061]
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Two types of Ruddlesden-Popper hybrid perovskites were designed and studied for their band structures and band gaps as the number of layers increased. The bandgap energies decreased as the layers increased, and the optical absorption was blue-shifted with a change in structure from bulk to nanolayer, showing sensitivity to the layers along the z direction and anisotropy induced by the SnBr2-terminated surface, respectively.
Ultrathin inorganic halogenated perovskites have attracted attention owing to their excellent photoelectric properties. In this work, we designed two types of Ruddlesden-Popper hybrid perovskites, Csn+1SnnBr3n+1 and CsnSnn+1Br3n+2, and studied their band structures and band gaps as a function of the number of layers (n = 1-5). The calculation results show that Csn+1SnnBr3n+1 has a direct bandgap while the bandgap of CsnSnn+1Br3n+2 can be altered from indirect to direct, induced by the 5p-Sn state. As the layers increased from 1 to 5, the bandgap energies of Csn+1SnnBr3n+1 and CsnSnn+1Br3n+2 decreased from 1.209 to 0.797 eV and 1.310 to 1.013 eV, respectively. In addition, the optical absorption of Csn+1SnnBr3n+1 and CsnSnn+1Br3n+2 was blue-shifted as the structure changed from bulk to nanolayer. Compared with that of Csn+1SnnBr3n+1, the optical absorption of CsnSnn+1Br3n+2 was sensitive to the layers along the z direction, which exhibited anisotropy induced by the SnBr2-terminated surface.
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