Excited-state properties of organic inorganic halide perovskites from first-principles

Thesis

In this thesis, we employ state-of-the-art first-principles calculations to understand optoelectronic properties and excited states in perovskite-based materials. We primarily focus on three groups of perovskites - mixed iodide/bromide perovskites, layered perovskites, and perovskite-intergrowth heterostructures.

For mixed halide CsPb perovskites (Br𝑥 I1−𝑥)3, we applied the virtual crystal approximation (VCA) within density functional theory (DFT), the 𝐺𝑊 approximation, and the Bethe-S...

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Authors: Chen, Y

• DOI: 10.5287/ora-garjmgpey
• Type of award: DPhil
• Level of award: Doctoral
• Awarding institution: University of Oxford
• Language: English
• Subjects: Computational physics; Condensed matter; Quantum chemistry