Virtual screening of n-type organic semiconductors using exhaustive band structure calculations

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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Bibliographic Details
Main Authors: Tomoharu Okada, Wataru Fujiwara, Hiroshi Katagiri, Hiroyuki Matsui
Format: Article
Language:English
Published: Taylor & Francis Group 2025-12-01
Series:Science and Technology of Advanced Materials: Methods
Subjects:
Organic semiconductors
band structures
density functional theory
materials informatics
organic transistors
Online Access:https://www.tandfonline.com/doi/10.1080/27660400.2024.2442902
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Summary: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.
ISSN:2766-0400

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