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Title: Controlling the rectification properties of molecular junctions through molecule–electrode coupling

The development of molecular components functioning as switches, rectifiers or amplifiers is a great challenge in molecular electronics. A desirable property of such components is functional robustness, meaning that the intrinsic functionality of components must be preserved regardless of the strategy used to integrate them into the final assemblies. Here, this issue is investigated for molecular diodes based on N-phenylbenzamide (NPBA) backbones. The transport properties of molecular junctions derived from NPBA are characterized while varying the nature of the functional groups interfacing the backbone and the gold electrodes required for break-junction measurements. Furthermore, combining experimental and theoretical methods, it is shown that at low bias (<0.85 V) transport is determined by the same frontier molecular orbital originating from the NPBA core, regardless of the anchoring group employed. The magnitude of rectification, however, is strongly dependent on the strength of the electronic coupling at the gold–NPBA interface and on the spatial distribution of the local density of states of the dominant transport channel of the molecular junction.
Authors:
 [1] ;  [1] ;  [1] ;  [2] ;  [3] ;  [2] ;  [1] ;  [1] ;  [1] ;  [1]
  1. Yale Univ., New Haven, CT (United States)
  2. Columbia Univ., New York, NY (United States)
  3. Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Publication Date:
Report Number(s):
LA-UR-16-21864
Journal ID: ISSN 2040-3364; NANOHL
Grant/Contract Number:
AC52-06NA25396
Type:
Accepted Manuscript
Journal Name:
Nanoscale
Additional Journal Information:
Journal Volume: 8; Journal Issue: 36; Journal ID: ISSN 2040-3364
Publisher:
Royal Society of Chemistry
Research Org:
Los Alamos National Lab. (LANL), Los Alamos, NM (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 77 NANOSCIENCE AND NANOTECHNOLOGY; material Science; organic chemistry; single molecule; rectification; STM-BJ; molecular diode; anchoring groups
OSTI Identifier:
1338800