Journal
NANO ENERGY
Volume 61, Issue -, Pages 389-396Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.nanoen.2019.04.084
Keywords
Halide perovskite; Minor doping engineering; Density functional theory; Phase stability; Bandgap alignment
Categories
Funding
- National Natural Science Foundation for Excellent Young Scholars of China [51522402]
- Zhejiang Provincial Nature Science Foundation [LY18F040008]
- Natural Science Foundation of Ningbo Municipal Government [2016A610108]
- Foundation of Department of Education of Zhejiang Province [Y201533502]
- National Key R&D Program of China [2016YFA0202701]
- National Natural Science Foundation of China [51472055]
- External Cooperation Program of BIC, Chinese Academy of Sciences [121411KYS820150028]
- 2015 Annual Beijing Talents Fund [2015000021223ZK32]
- Qingdao National Laboratory for Marine Science and Technology [2017ASKJ01]
- University of Chinese Academy of Sciences [Y8540XX2D2]
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A relatively wide bandgap and intrinsically phase instability of alpha-CsPbI3 perovskites (PVSKs) greatly hinder their potential applications in solar cells. One of the popular solutions is based on high-concentration doping, which however encounters big difficulty in the balance between phase stability and optical performance. Here, we report the advance on bandgap alignment of CsPbI3 through B-site (Pb2+ cation) minor doping engineering employing density functional theory (DFT). It is discovered that the bandgaps could be finely aligned by minor doping of Si2+, Sn2+ and Ge2+, which is caused by the downshift of conduction band minimum contributed by B-p orbital level within CsPb1-xBxI3 PVSKs, and thus offer shrunken gaps and enlarged imaginary part of dielectric function for enhanced photo absorption. Furthermore, the minor doping of Sn2+ could not only bring a suitable tolerance factor for CsPbI3 with a slighter lattice distortion, but also increase the charge density of Pb2+ to enhance the interaction between Pb2+ and I-, which consequently improve their structure stability.
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