Quantum interference features and thermoelectric properties of macrocyclic-single molecules: theoretical and modelling investigation

• Published in: Nanoscale advances
• Main Authors: Halboos, Sarah Hussein, Al-Owaedi, Oday A, Al-Robayi, Enas M
• Format: Journal Article
• Language: English
• Published: England RSC 02-10-2024
• Subjects: Chemistry
• ISSN: 2516-0230; 2516-0230
• DOI: 10.1039/d4na00541d

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 (
) from 0.14 × 10
to 0.67 × 10
S, as well as enhancing the Seebeck coefficient (
) from 14.4 to 294 μV K
, and promoting the electronic figure of merit (
) from 0.008 to 1.8, making these molecules promising candidates for thermoelectric applications.