14.06.22 - Jean Christophe Tremblay "Imaging Electronic Currents through Carbon-Based Nanodevices"

Imaging Electronic Currents through Carbon-Based Nanodevices

To assist the design of efficient molecular junctions, a precise atomistic understanding of the charge
transport mechanisms through nanoscaled devices is of prime importance. In this contribution,
we present various simulation techniques to investigate space-resolved electron transport through
carbon-based nanojunctions. As a first example application, we study coherent electronic current
transport in an oligo(phenylene ethynylene) derivative attached to graphene nanoribbon leads un-
der time-dependent potential biases. This reveals mechanistic details of the transport on timescales
ranging from atto- to picoseconds, allowing to image the change from an electron scattering perspec-
tive at early times to the quasi-static current regime. Second, we investigate local and global charge
transport properties in defective zigzag graphene nanoribbons using the non-equilibrium Green’s
function formalism. This allows understanding the effect of defect dilution and of the ribbon width
on local current properties, and to provide mechanistic insight into the experimentally-observed
biosensing activity of perforated graphene. Finally, we use local and global transport analysis to
study the potential of triarylmethyl-oligomers for spintronic applications.

References

 
1. V Pohl and JC Tremblay “Field-Induced Conformational Change in a Single-Molecule-Graphene-Nanoribbon Junction: The Effect of Vibrational Energy Redistribution”, J. Phys. Chem. C 120, 28808 (2016).

 
2. V Pohl, L.E. Marsoner Steinkasserer, and J.C. Tremblay “Imaging Time-Dependent Electronic Currents through a Graphene-Based Nanojunction” J. Phys. Chem. Lett. 10, 5387 (2019).

3. J Shao, V Pohl, LE Marsoner Steinkasserer, B Paulus, and JC Tremblay “Electronic Current Mapping of Transport through Defective Zigzag Graphene Nanoribbons” J. Phys. Chem. C 124, 23479 (2020).

 
4. J Shao, B Paulus, JC Tremblay “Local current analysis on defective zigzag graphene nanoribbons devices for biosensor material applications”, J. Comput. Chem. 42, 1475-1485 (2021).

 
5. J Shao, I Alcn, B Paulus, JC Tremblay “Understanding Charge Transport in Triarylmethyl-Based Spintronic Nanodevices”, J. Phys. Chem. C 125, 25624-25633 (2021).

 
6. I Alc ́on, J Shao, JC Tremblay, B Paulus “Conformational control over π-conjugated electron pairing in 1D organic polymers” RSC Advances 11, 20498-20506 (2021).