Proceedings of nanoGe Fall Meeting 2018 (NFM18)
DOI: https://doi.org/10.29363/nanoge.nfm.2018.125
Publication date: 6th July 2018
Hybrid halide perovskites are being intensively studied as active layers in photovoltaic cells. They combine cost efficiency due to solution processability and high power conversion efficiency due to electrical transport properties and proper band gap. The chemical stability, which is often affected by quality of surfaces and interfaces, still remains a concern. Meanwhile, lead sulfide (PbS) is rocksalt-structured semiconductor with low band gap, which can be easily made as large single crystals. PbS is also well known for quantum dot material with high radiative efficiency. Recently, quantum-dot-in-perovskite crystals reported as promising optoelectronic material as well. Therefore, understanding the interface between lead sulfide and halide perovskite is important. In this study, we perform first-principles density-functional theory (DFT) calculations to investigate atomic contact properties (e.g. interface geometry) and electronic contact properties (e.g. charge redistribution and band offset). We focus on interface between PbS and CsPbBr3 where epitaxial interface between the both of materials with low lattice strain is possible. Our results predict spontaneous forming of CsPbBr3 - PbS interface is feasible, and consequentially this interface will have a type I band alignment.
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