Electronic and Optical Properties of Polythiophene Molecules and Derivatives
نویسندگان
چکیده
The electronic and optical properties of polythiophene (PT) for polymer light-emitting diodes (PLEDs) were calculated using density functional theory (DFT) time-dependent DFT. We the thiophene PT polymers with degrees polymerization (DP) from 2 to 30 monomers (T1–T30) their derivatives. associated highest occupied molecular orbital (HOMO) energy, lowest unoccupied (LUMO) band gaps, electron orbitals, structures determined. As DP increased, LUMO energy gradually decreased, HOMO increased. gap approached eV as increased 1 30. calculations exchange–correlation verified against values in literature experimental data cyclic voltammetry (redox potential) ultraviolet-visible, photoluminescence, ultraviolet photoelectron spectra. color PLEDs can be adjusted by controlling substituents.
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ژورنال
عنوان ژورنال: Crystals
سال: 2021
ISSN: ['2073-4352']
DOI: https://doi.org/10.3390/cryst11111292