Proceedings of Online School on Fundamentals of Emerging Solar Cells (PVSCHOOL)
DOI: https://doi.org/10.29363/nanoge.pv school.2021.001
Publication date: 29th January 2021
In this tutorial, I will provide an introduction on how first principles numerical modeling techniques can contribute to an atomic-level understanding of the optoelectronic properties of halide perovskites. The focus will be on the utility and limitations of density functional theory (DFT) – an in principle exact theory for calculating ground state properties of materials. I will discuss some of the fundamentals, common approximations and pitfalls of DFT. In a brief outlook, I will introduce many-body perturbation theory approaches that allow for the calculation of excited state properties such as optical absorption spectra and excitons. The particular challenges associated with halide perovskites will be a topic throughout this tutorial.
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