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Updated: Jun 10, 2025

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Quantum interference features and thermoelectric properties of macrocyclic-single molecules: theoretical and
Sarah Hussein Halboos1, Oday A Al-Owaedi1,2, Enas M Al-Robayi1
1Department of Laser Physics, College of Science for Women, University of Babylon Hilla 51001 Iraq oday.alowaedi@uobabylon.edu.iq.
Abstract:
The quantum interference effect on the thermoelectric properties of cycloparaphenylacetylene-based molecular junctions was investigated theoretically using a combination of density functional theory (DFT) methods, a tight binding (Hückel) model (TBHM) and quantum transport theory (QTT). Manipulating the unique conjugation function of these molecules not only creates a quantum interference (QI) but it is also a robust strategy for improving the thermoelectric properties of these molecules. QI controls the transport behaviour and decreases the electrical conductance (G) from 0.14 × 10-7 to 0.67 × 10-11 S, as well as enhancing the Seebeck coefficient (S) from 14.4 to 294 μV K-1, and promoting the electronic figure of merit (Z el T) from 0.008 to 1.8, making these molecules promising candidates for thermoelectric applications.
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