6533b851fe1ef96bd12aa163

RESEARCH PRODUCT

Electronic properties of poly(pyrrylene vinylenes): a theoretical approach

M.c. PiquerasFrancisco TomásR. CrespoEnrique Ortí

subject

Valence (chemistry)Materials scienceBand gapMechanical EngineeringMetals and AlloysCondensed Matter PhysicsPhotochemistryElectronic Optical and Magnetic Materialssymbols.namesakeMechanics of MaterialsMaterials ChemistrysymbolsPhysical chemistryIonization energyHamiltonian (quantum mechanics)Electronic properties

description

Abstract We present a theoretical investigation of the electronic properties of poly(pyrrylene vinylene) and its methyl and methoxy derivatives by using the valence effective Hamiltonian (VEH) method. Theoretical calculations predict that the electronic properties of poly(pyrrylene vinylene) remain almost unaffected upon methyl substitution, while a noticeable lowering of ∼0.4 eV is obtained for the ionization potential and energy gap upon methoxy substitution. The VEH trends are in quantitative agreement with experimental data reported for poly(thienylene vinylene) derivatives.

yearjournalcountryeditionlanguage
1993-03-01Synthetic Metals
https://doi.org/10.1016/0379-6779(93)91058-a