15 research outputs found
Accuracy of density functionals for molecular electronics: the Anderson junction
The exact ground-state exchange-correlation functional of Kohn-Sham density
functional theory yields the exact transmission through an Anderson junction at
zero bias and temperature. The exact impurity charge susceptibility is used to
construct the exact exchange-correlation potential. We analyze the successes
and limitations of various types of approximations, including smooth and
discontinuous functionals of the occupation, as well as symmetry-broken
approaches.Comment: 6 pages, 5 figures, submitted to Phys. Rev.
The number of transmission channels through a single-molecule junction
We calculate transmission eigenvalue distributions for Pt-benzene-Pt and
Pt-butadiene-Pt junctions using realistic state-of-the-art many-body
techniques. An effective field theory of interacting -electrons is used to
include screening and van der Waals interactions with the metal electrodes. We
find that the number of dominant transmission channels in a molecular junction
is equal to the degeneracy of the molecular orbital closest to the metal Fermi
level.Comment: 9 pages, 8 figure
Giant Thermoelectric Effect from Transmission Supernodes
We predict an enormous order-dependent quantum enhancement of thermoelectric
effects in the vicinity of a higher-order `supernode' in the transmission
spectrum of a nanoscale junction. Single-molecule junctions based on
3,3'-biphenyl and polyphenyl ether (PPE) are investigated in detail. The
nonequilibrium thermodynamic efficiency and power output of a thermoelectric
heat engine based on a 1,3-benzene junction are calculated using many-body
theory, and compared to the predictions of the figure-of-merit ZT.Comment: 5 pages, 6 figure
Heat transport at the nanoscale and ultralow temperatures -- implications for quantum technologies
International audienceIn this perspective, we discuss thermal imbalance and the associated electron-mediated thermal transport in quantum electronic devices at very low temperatures. We first present the theoretical approaches describing heat transport in nanoscale conductors at low temperatures, in which quantum confinement and interactions play an important role. We then discuss the experimental techniques for generating and measuring heat currents and temperature gradients on the nanoscale. Eventually we review the most important quantum effects on heat transport, and discuss implications for quantum technologies and future directions in the field