Virtual screening of n-type organic semiconductors using exhaustive band structure calculations
We performed a virtual screening of high-mobility n-type organic semiconductor materials using the Cambridge Structural Database (CSD) and large-scale band structure calculations. Over 220,000 crystal structures from the CSD were preliminarily screened, narrowing the selection to 461 candidates with...
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| Format: | Article |
| Language: | English |
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Taylor & Francis Group
2025-12-01
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| Series: | Science and Technology of Advanced Materials: Methods |
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| Online Access: | https://www.tandfonline.com/doi/10.1080/27660400.2024.2442902 |
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| _version_ | 1832591332500045824 |
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| author | Tomoharu Okada Wataru Fujiwara Hiroshi Katagiri Hiroyuki Matsui |
| author_facet | Tomoharu Okada Wataru Fujiwara Hiroshi Katagiri Hiroyuki Matsui |
| author_sort | Tomoharu Okada |
| collection | DOAJ |
| description | We performed a virtual screening of high-mobility n-type organic semiconductor materials using the Cambridge Structural Database (CSD) and large-scale band structure calculations. Over 220,000 crystal structures from the CSD were preliminarily screened, narrowing the selection to 461 candidates with suitable lowest unoccupied molecular orbital levels for n-type transistors. These materials were further analyzed through density functional theory band structure calculations to estimate effective mass tensors, a key indicator of mobility. Finally, we identified the materials with small and isotropic effective masses for use in flexible electronic devices. |
| format | Article |
| id | doaj-art-d6fc5f750b444103a6cac9942913b5d8 |
| institution | Kabale University |
| issn | 2766-0400 |
| language | English |
| publishDate | 2025-12-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Science and Technology of Advanced Materials: Methods |
| spelling | doaj-art-d6fc5f750b444103a6cac9942913b5d82025-01-22T13:50:37ZengTaylor & Francis GroupScience and Technology of Advanced Materials: Methods2766-04002025-12-015110.1080/27660400.2024.2442902Virtual screening of n-type organic semiconductors using exhaustive band structure calculationsTomoharu Okada0Wataru Fujiwara1Hiroshi Katagiri2Hiroyuki Matsui3Research Center for Organic Electronics (ROEL), Yamagata University, Yonezawa, JapanGraduate School of Organic Materials Science, Yamagata University, Yonezawa, JapanGraduate School of Organic Materials Science, Yamagata University, Yonezawa, JapanResearch Center for Organic Electronics (ROEL), Yamagata University, Yonezawa, JapanWe performed a virtual screening of high-mobility n-type organic semiconductor materials using the Cambridge Structural Database (CSD) and large-scale band structure calculations. Over 220,000 crystal structures from the CSD were preliminarily screened, narrowing the selection to 461 candidates with suitable lowest unoccupied molecular orbital levels for n-type transistors. These materials were further analyzed through density functional theory band structure calculations to estimate effective mass tensors, a key indicator of mobility. Finally, we identified the materials with small and isotropic effective masses for use in flexible electronic devices.https://www.tandfonline.com/doi/10.1080/27660400.2024.2442902Organic semiconductorsband structuresdensity functional theorymaterials informaticsorganic transistors |
| spellingShingle | Tomoharu Okada Wataru Fujiwara Hiroshi Katagiri Hiroyuki Matsui Virtual screening of n-type organic semiconductors using exhaustive band structure calculations Science and Technology of Advanced Materials: Methods Organic semiconductors band structures density functional theory materials informatics organic transistors |
| title | Virtual screening of n-type organic semiconductors using exhaustive band structure calculations |
| title_full | Virtual screening of n-type organic semiconductors using exhaustive band structure calculations |
| title_fullStr | Virtual screening of n-type organic semiconductors using exhaustive band structure calculations |
| title_full_unstemmed | Virtual screening of n-type organic semiconductors using exhaustive band structure calculations |
| title_short | Virtual screening of n-type organic semiconductors using exhaustive band structure calculations |
| title_sort | virtual screening of n type organic semiconductors using exhaustive band structure calculations |
| topic | Organic semiconductors band structures density functional theory materials informatics organic transistors |
| url | https://www.tandfonline.com/doi/10.1080/27660400.2024.2442902 |
| work_keys_str_mv | AT tomoharuokada virtualscreeningofntypeorganicsemiconductorsusingexhaustivebandstructurecalculations AT watarufujiwara virtualscreeningofntypeorganicsemiconductorsusingexhaustivebandstructurecalculations AT hiroshikatagiri virtualscreeningofntypeorganicsemiconductorsusingexhaustivebandstructurecalculations AT hiroyukimatsui virtualscreeningofntypeorganicsemiconductorsusingexhaustivebandstructurecalculations |