A New Approach to Materials Discovery for Electronic and Thermoelectric Properties of Single-Molecule Junctions

Nano Letters
David Zsolt ManriqueColin J Lambert

Abstract

We have investigated a large set of symmetric and asymmetric molecules to demonstrate a general rule for molecular-scale quantum transport, which provides a new route to materials design and discovery. The rule states "the conductance GXBY of an asymmetric molecule is the geometric mean of the conductance of the two symmetric molecules derived from it and the thermopower SXBY of the asymmetric molecule is the algebraic mean of their thermopowers". The studied molecules have a structure X-B-Y, where B is the backbone of the molecule, while X and Y are anchor groups, which bind the molecule to metallic electrodes. When applied to experimentally measured histograms of conductance and thermopower, the rules apply to the statistically most probable values. We investigated molecules with anchors chosen from the following family: cyano, pyridl, dihydrobenzothiol, amine and thiol. For the backbones B, we tested 14 different structures. We found that the formulas (GXBY)(2) = GXBX*GYBY and SXBY = (SXBX + SYBY)/2 were satisfied in the large majority of the cases, provided the Fermi energy is located within the HOMO-LUMO gap of the molecules. The circuit rules imply that if measurements are performed on molecules with nA different anchors ...Continue Reading

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Citations

Mar 11, 2017·Scientific Reports·Makusu TsutsuiMasateru Taniguchi
Feb 17, 2017·Physical Chemistry Chemical Physics : PCCP·Ali K IsmaelColin J Lambert
Jul 1, 2016·Nanoscale·Nasser AlmutlaqColin J Lambert
Nov 10, 2017·Chemistry : a European Journal·Colin J Lambert, Shi-Xia Liu
Dec 18, 2016·The Journal of Chemical Physics·Roman KorolDvira Segal
Mar 7, 2019·Scientific Reports·Lara UlčakarColin J Lambert
Apr 15, 2017·The Journal of Physical Chemistry. C, Nanomaterials and Interfaces·Behabitu E TebikachewKasper Moth-Poulsen

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