Journal
NANOSCALE ADVANCES
Volume 2, Issue 7, Pages 2907-2913Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/d0na00285b
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Funding
- Czech Academy of Sciences [RVO 61388963]
- Czech Science Foundation [P208/12/G016, 19-27454X]
- Ministry of Education, Youth and Sports from the Large Infrastructures for Research, Experimental Development and Innovations project ''IT4 Innovations National Supercomputing Center [LM2015070]
- [LO1305]
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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.
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