New types of organic semiconductors based on diketopyrrolopyrroles and 2,1,3-benzochalcogenadiazoles: a computational study

• Published in: Journal of molecular modeling Vol. 25; no. 2; pp. 42 - 12
• Main Authors: Gogoi, Gautomi, Sahoo, Smruti R., Rajbongshi, Basanta Kumar, Sahu, Sridhar, Sarma, Neelotpal Sen, Sharma, Sagar
• Format: Journal Article
• Language: English
• Published: Berlin/Heidelberg Springer Berlin Heidelberg 01.02.2019; Springer Nature B.V
• Subjects: Adiabatic flow; Affinity; Barriers; Characterization and Evaluation of Materials; Charge transfer; Chemistry; Chemistry and Materials Science; Computation; Computer Appl. in Life Sciences; Computer Applications in Chemistry; Electron affinity; Electrons; Ionization potentials; Molecular Medicine; Organic semiconductors; Original Paper; Semiconductors; Theoretical and Computational Chemistry; Organic semiconductors; 2,1,3-Benzochalcogenadiazole; Density functional theory; Diketopyrrolopyrroles; Charge carrier mobility

A comprehensive computational study is performed on model compounds based on 2,1,3-benzochalcogenadiazoles and diketopyrrolopyrroles of A-π-A′-π-A architecture (A and A′ represent 2,1,3-benzochalcogenadiazoles and diketopyrrolopyrroles, respectively, and π is the bridging unit between them including...