Work

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

Year: 2024

Type: article

Abstract: 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.

Source: Science and Technology of Advanced Materials Methods

DOI: 10.1080/27660400.2024.2442902

Authors: Tomoharu Okada, Wataru Fujiwara, Hiroshi Katagiri, Hiroyuki Matsui

Institution: Yamagata University

Language: English

Topic: Organic Electronics and Photovoltaics

Subfield: Electrical and Electronic Engineering

Field: Engineering

Domain: Physical Sciences

Open Access status: gold

Estimated APC paid: $800

Funders: Kyushu University, Research Institute for Information Technology, Kyushu University, Core Research for Evolutional Science and Technology