ArticleThe journal of physical chemistry. B2020
UV-to-IR Absorption of Molecularly p-Doped Polythiophenes with Alkyl and Oligoether Side Chains: Experiment and Interpretation Based on Density Functional Theory.
Article in The journal of physical chemistry. B, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 14 papers.
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14 citing papers in PubMed.
- Dynamic disorder as an advantage for charge transport in organic mixed ionic-electronic conductors.Journal of materials chemistry. C · 2026Article
- Tunable wetting properties of poly(3-hexylthiophene) films with different doping levels.The European physical journal. E, Soft matter · 2026Article
- Tuning the HOMO-LUMO energy gap in conjugated polymers via doping: a pathway towards flexible electronics.Journal of molecular modeling · 2025Article
- Distance-resilient conductivity in p-doped polythiophenes.Materials horizons · 2025Article
- Tailoring Electrocatalytic Properties of spMolecules (Basel, Switzerland) · 2025Article
- "Popping the Ion-Basket": Enhancing Thermoelectric Performance of Conjugated Polymers by Blending with Latently Dissociable Perovskite Quantum Dots.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2025Article
- Does the Traditional Band Picture Correctly Describe the Electronic Structure of n-Doped Conjugated Polymers? A TD-DFT and Natural Transition Orbital Study.Journal of chemical theory and computation · 2024Article
- The Hydroxylated Carbon Nanotubes as the Hole Oxidation System in Electrocatalysis.Materials (Basel, Switzerland) · 2024Article
- Neutral vs Charged Luminescent Radicals: Anti-Kasha Emission and the Impact of Molecular Surrounding.The journal of physical chemistry. A · 2024Article
- Impact of Oligoether Side-Chain Length on the Thermoelectric Properties of a Polar Polythiophene.ACS applied electronic materials · 2024Review
- An Electronic Structure Investigation of PEDOT with AlClPolymers · 2024Article
- Elucidating Design Rules toward Enhanced Solid-State Charge Transport in Oligoether-Functionalized Dioxythiophene-Based Alternating Copolymers.ACS applied materials & interfaces · 2023Article
- Molecular Weight-Dependent Oxidation and Optoelectronic Properties of Defect-Free Macrocyclic Poly(3-hexylthiophene).Polymers · 2023Article
- Design and synthesis of proton-dopable organic semiconductors.RSC advances · 2022Article
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6 authors.
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Abstract
The UV-to-IR transitions in p-doped poly(3-hexylthiophene) (P3HT) with alkyl side chains and polar polythiophene with tetraethylene glycol side chains are studied experimentally by means of the absorption spectroscopy and computationally using density functional theory (DFT) and tight-binding DFT. The evolution of electronic structure is calculated as the doping level is varied, while the roles of dopant ions, chain twisting, and π-π stacking are also considered, each of these having the effect of broadening the absorption peaks while not significantly changing their positions. The calculated spectra are found to be in good agreement with experimental spectra obtained for the polymers doped with a molybdenum dithiolene complex. As in other DFT studies of doped conjugated polymers, the electronic structure and assignment of optical transitions that emerge are qualitatively different from those obtained through earlier "traditional" approaches. In particular, the two prominent bands seen for the p-doped materials are present for both polarons and bipolarons/polaron pairs. The lowest energy of these transitions is due to excitation from the valence band to a spin-resolved orbitals located in the gap between the bands. The higher-energy band is a superposition of excitation from the valence band to a spin-resolved orbitals in the gap and an excitation between bands.
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