Joseane Santos Almeida PhD defense
Molecular wires featuring quantum interference for thermoelectric applications
Dienstag 14 Oktober, 09:30Passed
Inorganic Theoretical Chemistry (CTI) team
Abstract
The ongoing demand for miniaturization and improved thermal management in nanoelectronics has brought attention to molecular junctions (MJs), where transport is dictated by quantum mechanics. Since the pioneering concept by Aviram and Ratner of a molecular diode, interest in MJs has expanded, driven by the ability to fine- tune molecular structures and electronic properties for diverse applications like molecular-scale conductors and heat-to- electricity converters. The presence of transition metal atoms in organometallic molecular systems can promote the frontier orbitals closer to the Fermi level and induce quantum interference (QI), leading to highly conductive molecular wires with increased thermoelectric properties. In this work, by molecular design of different organometallic systems, we explore QI for electronic transport in linear response regime to increase significantly the Seebeck coefficient. QuantumATK simulations are performed using DFT-NEGF framework. A comparison with experimental results made by collaborators of the HotElo project is also be provided.
Jury
Carmen Herrmann, Professor, University of Hambourg, Institute of Inorganic and Applied Chemistry / Reporter
Thomas Niehaus, Professor, University of Lyon 1, The Institute of Light and Matter / Reporter
Mari Carmen Ruiz Delgado, Professor, University of Málaga, Department of Physical Chemistry / Examiner
Sergio Di Matteo, Professor, University of Rennes, IPR / Examiner
Jérôme Cornil, FNRS Research Director, University of Mons, New Materials Chemistry Department / PhD Co-Supervisor
Karine Costuas, CNRS Research Director, Uni versity of Rennes, ISCR / PhD Supervisor
Contact
Karine Costuas, karine.costuas@univ-rennes.fr
