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

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

SUBMITTER: Halboos SH 

PROVIDER: S-EPMC11488687 | biostudies-literature | 2024 Oct

REPOSITORIES: biostudies-literature