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RESEARCH PRODUCT
Evolution of the electronic properties of graded poly(thienylene vinylene)-poly(pyrrylene vinylene) mixed copolymers
Francisco TomásM.c. PiquerasEnrique OrtíR. Cresposubject
Materials scienceValence (chemistry)Band gapMechanical EngineeringMetals and AlloysAb initioCondensed Matter PhysicsElectronic Optical and Magnetic Materialssymbols.namesakeMechanics of MaterialsComputational chemistryMaterials ChemistrysymbolsCopolymerPhysical chemistryIonization energyHamiltonian (quantum mechanics)Electronic propertiesdescription
Abstract We present a valence effective Hamiltonian (VEH) theoretical investigation of the evolution of the electronic properties of poly(thienylene vinylene)-poly(pyrrylene vinylene) mixed copolymers as a function of the unit cell content on the basis of ab initio 3–21G∗ and 3–21G optimized geometries. As a consequence of the strong localization of the LUCO both electron affinity and bandgap deviate from a linear dependence, and only the ionization potential presents the expected values.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 1993-11-01 | Synthetic Metals |