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Geometry and Electronic Coupling in Perylenediimide Stacks: Mapping Structure—Charge Transport Relationships.

The article focuses on a research which uses Density Functional Theory (DFT) in mapping the stacking geometry, electronic coupling, and binding energy relationship for organic semiconductor perylenediimide (PDI). It states that the PDI dimer's basis set superposition error (BSSE)-corrected binding e...

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Publicado en:Journal of the American Chemical Society Vol. 132; no. 6; pp. 1738 - 1740
Autores principales: Vura-Weis, Josh, Ratner, Mark A., Wasielewski, Michael A.
Formato: Artículo
Publicado: American Chemical Society 2/17/2010
Materias:
Density functionals
Binding energy
Organic semiconductors
Basis sets (Quantum mechanics)
Organic thin films
Acceso en línea:Ver este registro en EBSCOhost
Sumario:The article focuses on a research which uses Density Functional Theory (DFT) in mapping the stacking geometry, electronic coupling, and binding energy relationship for organic semiconductor perylenediimide (PDI). It states that the PDI dimer's basis set superposition error (BSSE)-corrected binding energy was calculated while electronic coupling was determined in the study. Results show that PDI organic thin film transistors (OTFTs) demonstrate ambipolar behavior.