Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Interference enhanced thermoelectricity in quinoid type structures   Quantum interference (QI) effects in molecular junctions may be used to
obtain large thermoelectric responses. We study the electrical conductance G
and the thermoelec- tric response of a series of molecules featuring a quinoid
core using density functional theory (DFT), as well as a semi-empirical
interacting model Hamiltonian describing the {\pi}-system of the molecule which
we treat in the GW approximation. Molecules with a quinoid type structure are
shown to have two distinct destructive QI features close to the frontier
orbital energies. These manifest themselves as two dips in the transmission,
that remain separated, even when either electron donating or withdraw- ing side
groups are added. We find that the position of the dips in the transmission and
the frontier molecular levels can be chemically controlled by varying the
electron donating or withdrawing character of the side groups as well as the
conjugation length inside the molecule. This feature results in a very high
thermoelectric power factor S^2G and figure of merit ZT, where S is the Seebeck
coefficient, making quinoid type molecules potential candidates for efficient
thermoelectric devices.

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The categories of this paper are: math
28
The categories of this paper are: alg-geom
36
The categories of this paper are: cmp-lg
12
The categories of this paper are: nucl-th
25
The categories of this paper are: patt-sol
26
The categories of this paper are: bayes-an
31
The categories of this paper are: ao-sci
22
The categories of this paper are: chao-dyn
14
The categories of this paper are: math-ph
1
The categories of this paper are: cs
27
The categories of this paper are: comp-gas
35
The categories of this paper are: mtrl-th
20
The categories of this paper are: acc-phys
19
The categories of this paper are: eess
9
The categories of this paper are: nlin
3
The categories of this paper are: physics