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

ABSTRACT: 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 density functional theory that allow achieving these models at an affordable computational cost, and analytical corrections are proposed to correct these effects in other systems. The electronic state energies with respect to the vacuum of the static MAPI surface models, terminated in PbI₂ and MAI atomic layers, are in agreement with the experimental data. The PbI₂-terminated slab has in-gap surface

SUBMITTER: Lodeiro L 

PROVIDER: S-EPMC7676347 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature