ArticleACS sensors2021
Conformation and Quantum-Interference-Enhanced Thermoelectric Properties of Diphenyl Diketopyrrolopyrrole Derivatives.
Article in ACS sensors, 2021. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
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7 citing papers in PubMed.
- Recent advances in π-conjugated organic thermoelectric materials: molecular design, properties, and applications.RSC advances · 2026Review
- Toward Practical Single-Molecule/Atom Switches.Advanced science (Weinheim, Baden-Wurttemberg, Germany) · 2024Review
- Theoretical investigation of thermoelectric properties of methyl blue-based molecular junctions.RSC advances · 2024Article
- Low-interference and sensitive electrochemical detection of glucose and lactate using boron-doped diamond electrode and electron mediator menadione.Analytical sciences : the international journal of the Japan Society for Analytical Chemistry · 2024Article
- Signatures of Topological States in Conjugated Macrocycles.Nano letters · 2024Article
- Electronic Conductance and Thermopower of Cross-Conjugated and Skipped-Conjugated Molecules in Single-Molecule Junctions.The journal of physical chemistry. C, Nanomaterials and interfaces · 2023Article
- Hydrogen-bond-induced quantum interference in single-molecule junctions of regioisomers.Chemical science · 2022Article
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6 authors.
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Abstract
Manipulating the connectivity of external electrodes to central rings of carbon-based molecules in single molecule junctions is an effective route to tune their thermoelectrical properties. Here we investigate the connectivity dependence of the thermoelectric properties of a series of thiophene-diketopyrrolopyrrole (DPP) derivative molecules using density functional theory and tight-binding modeling, combined with quantum transport theory. We find a significant dependence of electrical conductance on the connectivity of the two thiophene rings attached to the DPP core. Interestingly, for connectivities corresponding to constructive quantum interference (CQI), different isomers obtained by rotating the thiophene rings possess the same electrical conductance while those corresponding to destructive quantum interference (DQI) show huge conductance variations upon ring rotation. Furthermore, we find that DQI connectivity leads to enhanced Seebeck coefficients, which can reach 500-700 μV/K. After including the contribution to the thermal conductance from phonons, the full figure of merit (
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