Electronic Structure and Surface Chemistry of BaZrS 3 Perovskite Powder and Sputtered Thin Film

作者：Stefania Riva, Soham Mukherjee, Sergei M. Butorin, Corrado Comparotto, Garima Aggarwal, Evelyn Johannesson, Mahmoud Abdel-Hafiez, Jonathan J. S. Scragg, Håkan Rensmo · 发表于：ACS Applied Materials & Interfaces · 年份：2024 · DOI：10.1021/acsami.4c06758 · 被引用次数：39 · 研究领域：Perovskite Materials and Applications、Chalcogenide Semiconductor Thin Films、Quantum Dots Synthesis And Properties

High Resolution Image Download MS PowerPoint Slide Chalcogenide perovskites exhibit optoelectronic properties that position them as potential materials in the field of photovoltaics. We report a detailed investigation into the electronic structure and chemical properties of polycrystalline BaZrS 3 perovskite powder by X-ray photoelectron spectroscopy, complemented by an analysis of its long- and short-range geometric structures using X-ray diffraction and X-ray absorption spectroscopy. The results obtained for the powdered BaZrS 3 are compared to similar measurements on a sputtered polycrystalline BaZrS 3 thin film prepared through rapid thermal processing. While bulk characterization confirms the good quality of the powder, depth-profiling achieved by photoelectron spectroscopy utilizing Al K α (1.487 keV) and Ga K α (9.25 keV) radiations shows that, regardless of the fabrication method, the oxidation effects extend beyond 10 nm from the sample surface, with zirconium oxides specifically distributing deeper than the oxidized sulfur species. A hard X-ray photoelectron spectroscopy study on the powder and thin film detects signals with minimal contamination contributions and allows for the determination of the valence band maximum position with respect to the Fermi level. Based on these measurements, we establish a correlation between the experimental valence band spectra and the theoretical density of states derived from density functional theory calculations, thereby discern...