Rational design and crystal structure prediction of ring-fused double-PDI compounds as n-channel organic semiconductors: a DFT study

• Published in: Physical chemistry chemical physics : PCCP Vol. 23; no. 21; pp. 12329 - 12339
• Main Authors: Debata, Suryakanti, Sahoo, Smruti R, Khatua, Rudranarayan, Sahu, Sridhar
• Format: Journal Article
• Language: English
• Published: England Royal Society of Chemistry 02.06.2021
• Subjects: Charge efficiency; Charge transport; Chemical reactions; Coupling (molecular); Crystal structure; Diimide; Electron mobility; Electronic structure; Electrons; Molecular structure; Organic semiconductors; Photovoltaic cells; Semiconductors; Transport properties

In this study, we present an effective molecular design strategy to develop the n-type charge transport characteristics in organic semiconductors, using ring-fused double perylene diimides (DPDIs) as the model compounds. These dimeric-PDIs are formed by joining two separate PDI-units along their bay...