An Efficient ab Initio Scheme for Discovering Organic–Inorganic Hybrid Materials by Using Genetic Algorithms
| Autor: | Emiko Igaki, Yukihiro Kaneko, Taisuke Matsui, Satoru Ohuchi, Tomoyasu Yokoyama, Takao Sasagawa |
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| Rok vydání: | 2021 |
| Předmět: |
Scheme (programming language)
Work (thermodynamics) Materials science Ab initio 02 engineering and technology Crystal structure 010402 general chemistry 021001 nanoscience & nanotechnology 01 natural sciences 0104 chemical sciences law.invention chemistry.chemical_compound chemistry law Solar cell General Materials Science Physical and Theoretical Chemistry Triiodide 0210 nano-technology Biological system Hybrid material computer Phase diagram computer.programming_language |
| Zdroj: | The Journal of Physical Chemistry Letters. 12:2023-2028 |
| ISSN: | 1948-7185 |
| Popis: | Organic-inorganic hybrid materials (OIHMs), such as methylammonium lead triiodide (MAPbI3), have a wide composition space because of the various potential combinations of organic molecules and inorganic cages. However, for unknown OHIMs, it is difficult to predict what kind of crystal structure will be stable without any experimental data. In this work, we report an efficient scheme for predicting crystal structures and phase diagrams of MA-Pb-I systems from first-principles calculations and genetic algorithms. In our scheme, OIHMs are divided into organic molecules and inorganic clusters. A pseudobinary phase diagram of MAI-PbI2 was obtained by predicting structures at each composition. These results indicated that only MAPbI3 and MA2PbI4 are stable phases, consistent with the experiments. In addition, the electronic and optical properties of the predicted structures were calculated and the solar cell performance was evaluated. Thus, our method allowed us to search for unknown OIHMs without any experimental data. |
| Databáze: | OpenAIRE |
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