Single-Molecule Junctions (SMJs) are fundamental to nanoelectronic components that use molecules as their building elements. It is an interdisciplinary field that includes a subtle interplay of physics, chemistry, materials science, and electrical engineering. This presentation broadly focuses on the computational study of symmetry-breaking effects on SMJs. The first part of the talk provides a brief overview of SMJs, with regard to the technological reasons behind their rising prospects in the field of molecular electronics. Then, the resonant transport properties of a semi-analytical toy model of the 1-dimensional junction of a monoatomic scatterer are presented. These calculations employ a combination of Green’s functions and the Landauer-Buttiker formalism to derive the transport properties. Finally, we discuss the impact of device symmetry-breaking on the transport properties of the Gold/Benzene-1,4-dithiol junction, as numerically computed with the QuantumATK package.
Varun is an MRes student conducting research under the supervision of Dr Theodoros Papadopoulos and Dr Gerard Edwards.