Hybrid Functional-Based Scissors Operator for Perovskite Oxide Nanostructures: A NaTaO3 Case Study
JOURNAL OF PHYSICAL CHEMISTRY C(2023)
摘要
Accurately predicting the bandgap as well as valence and conduction band positions through theoretical methods is crucial when investigating perovskite oxide nanostructures for a range of applications. Owing mainly to the high computational cost of state-of-the-art electronic structure techniques, using bulk-based scissors operator corrections has become a popular approach. Nonetheless, rigorous analysis concerning its accuracy is of fundamental importance, especially when intrinsic defect states are observed. Through range-separated hybrid functional calculations within the density functional theory framework, the effectiveness of bulk-based scissors operators in correcting both band-edge positions and the bandgap of different NaTaO3 orthorhombic nanostructures has been systematically investigated. Moreover, four distinct approaches were implemented in order to deal with surface-related defect states. The subsequent alignment of each nanostructure's band-edges with water-splitting photocatalytic potentials shows the consistency of bulk-based scissors operators and the importance of a rational method to coherently tackle intrinsic defect levels.
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