Electronic Structure of (Organic-)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional
| Autor: | Cecilia Vona, Dmitrii Nabok, Claudia Draxl |
|---|---|
| Jazyk: | angličtina |
| Rok vydání: | 2021 |
| Předmět: |
Statistics and Probability
Numerical Analysis Condensed Matter - Materials Science Multidisciplinary Materials Science (cond-mat.mtrl-sci) FOS: Physical sciences 02 engineering and technology organic–inorganic metal halide perovskites 021001 nanoscience & nanotechnology 530 Physik 01 natural sciences spin-orbit coupling Modeling and Simulation 0103 physical sciences ddc:530 010306 general physics 0210 nano-technology hybrid functionals one-shot GW |
| Popis: | Organic-inorganic metal halide perovskites (HaPs) are intensively studied for their light-harvesting properties. Owing to the interplay between strong electron-electron interaction and spin-orbit coupling (SOC), their quantitative theoretical description is still a challenge as evidenced by the wide variety of results available in literature. Here, various methodologies for computing their electronic structure are evaluated, also accounting for SOC. More specific, the GW approach as well as variants of the hybrid functionals PBE0 and HSE are at the center of our investigations. For both functionals, we explore methods to determine the mixing parameter $\alpha$, and for HSE, we investigate the impact of the screening-parameter $\omega$. An extensive investigation of PbI2, a precursor of many HaPs, leads to the conclusion that hybrid functionals with $\alpha$ tuned by the density-based mixing method are most suitable for obtaining band gaps comparable to $G_0W_0$ results. Moreover, this methodology is transferable to CsPbI3, and the same behaviour is expected for the entire family of lead-iodine perovskites. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|