| Autor: |
Shuya Hakata, Hiroyuki Ishii, Hirokazu Takaki, Toshihiro Okamoto, Jun Takeya, Nobuhiko Kobayashi |
| Jazyk: |
angličtina |
| Rok vydání: |
2024 |
| Předmět: |
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| Zdroj: |
Applied Physics Express, Vol 17, Iss 10, p 101001 (2024) |
| Druh dokumentu: |
article |
| ISSN: |
1882-0786 |
| DOI: |
10.35848/1882-0786/ad7f21 |
| Popis: |
We present the herringbone structure search (HSS) method to predict the crystal structures of organic semiconductors from molecular structural formulas. The charge transport efficiency of small-molecule organic semiconductors is governed by molecular packing, often in a two-dimensional herringbone structure. This method predicts crystal structures within the herringbone framework using the density functional theory. As a demonstration, we successfully applied it to promising molecules, predicting crystal structures that agreed well with experimental data. This method offers an efficient approach for in silico screening of new organic molecules, aiding the development of high-performance organic semiconductors. |
| Databáze: |
Directory of Open Access Journals |
| Externí odkaz: |
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