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BARRÍA-CÁCERES , Felipe

Last name: BARRÍA-CÁCERES

First name: Felipe

January 29, 2024 (v1)

Publication

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Methodological Issues in First-Principle Calculations of CH₃NH₃PbI₃ Perovskite Surfaces: Quantum Confinement and Thermal Motion

Lodeiro, Lucas Barría-Cáceres, Felipe Jiménez Meza, Karla

Characterization and control of surfaces and interfaces are critical for photovoltaic and photocatalytic applications. In this work, we propose CH₃NH₃PbI₃ (MAPI) perovskite slab models whose energy levels, free of quantum confinement, explicitly consider the spin–orbit coupling and thermal motion. We detail methodological tools based on the...

Uploaded on: January 31, 2024