First-Principles Study of Electronic Properties of SnO2/CsPbI2Br Interface

Understanding the role of inorganic carrier transport layer materials and interfaces in emerging perovskite solar cells

“…56 It should also be noted that the lattice mismatch at the transport layer/perovskite influences the charge dynamics. Hu et al 57 conducted a first-principles study on the SnO 2 /CsPbI 2 Br heterojunction and showed that the SnO 2 (110) surface is well-matched with the CsPbI 2 Br (100) surface due to their mismatch of 6.4%. The DOS at the interface was different from that in the bulk because of the corresponding variation in electronic states at the interface.…”

Interfacial band offset engineering with barium-doping towards enhanced performance of all inorganic CsPbI2Br perovskite solar cells

“…32,33 Recently, Hu et al reported the presence of interfacial states at the CsPbI 2 Br (100)-SnO 2 (110) interface caused by the I 5p and O 2p orbitals near the Fermi level as one of the reasons for the low conversion efficiency of SnO 2 based ETL. 34 TiO 2 has also been explored as an ETL for CsPbI 2 Br solar cells, 27,28 but there exists limited information in the literature regarding nature and properties of the CsPbI 2 Br/TiO 2 interfacial properties. The choice of the ETL material will alter the energy band alignment and barrier heights at the CsPbI 2 Br/ETL interface.…”