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Artículo
Methodological Issues in First-Principle Calculations of CH₃NH₃PbI₃ Perovskite Surfaces: Quantum Confinement and Thermal Motion
(American Chemical Society, 2020-11)
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 ...
Artículo
Atomic-Scale Model and Electronic Structure of Cu₂O/CH₃NH₃ PbI₃ Interfaces in Perovskite Solar Cells
(American Chemical Society, 2020-09)
Cuprous oxide has been conceived as a potential alternative to traditional organic hole-transport layers in hybrid halide perovskite-based solar cells. Device simulations predict record efficiencies using this semiconductor, ...