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Mechanical force-induced manipulation of electronic conductance in a spin-crossover complex: a simple approach to molecular electronics

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Abstract

The atomic-scale technological sophistication from the last half-decade provides new avenues for the atom-by-atom fabrication of nanostructures with extraordinary precision. This urges the appraisal of the fabrication scheme layout for a modular nanoelectronic device based on an individual molecular complex. The mechanical force-induced distortion to the metal coordination sphere triggers a low-spin (LS) to high-spin (HS) electronic transition in the complex. The controlled structural distortions (relative to a specific bond-angle) are deemed to be the switching parameter for the observed spin-transitions. Mechanical stretching is the key to engineering a spin-state switch in the proposed molecular device. The spin-dependent reversible variation in the electronic conductance concurrent to the unique spin-states can be understood from the state-of-the-art Nonequilibrium Green's Function (NEGF) calculations. Combined with NEGF calculations, the DFT study further provides a qualitative perception of the electronic conductance in the two-terminal device architecture. From the transport calculations, there is also evidence of considerable fluctuation in the spin-dependent electronic conductance at the molecular junction with relative variations in the scattering limit. Subsequently, the present study shows significant advances in the transmission probabilities for the high-spin state of the Fe(II) complex. The results empower the progress of nanoelectronics at the single molecule level.

Graphical abstract: Mechanical force-induced manipulation of electronic conductance in a spin-crossover complex: a simple approach to molecular electronics

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Supplementary files

Article information


Submitted
23 Mar 2020
Accepted
14 May 2020
First published
14 May 2020

This article is Open Access

Nanoscale Adv., 2020, Advance Article
Article type
Paper

Mechanical force-induced manipulation of electronic conductance in a spin-crossover complex: a simple approach to molecular electronics

A. Sarmah and P. Hobza, Nanoscale Adv., 2020, Advance Article , DOI: 10.1039/D0NA00285B

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