Introduction to Single-Molecule Junctions: a Theoretical Perspective

Single-Molecule Junctions (SMJ) 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 electronic engineering. This presentation broadly focuses on a literature review of SMJs, a brief research proposal as a part of my MRes project, and preliminary theoretical and computational results. The first part of the talk provides a general overview of SMJs in terms of (i) the technological reasons behind their rising prospects in the field of molecular electronics and (ii) experimental advances related to device characteristic curves. Then, the theoretical methodology will be briefly discussed and computational results will be presented on conductance obtained by employing a combination of Green’s functions and the Landauer-Buttiker formalism for a one-dimensional junction and a mono-atomic scatterer. Future work related to the dependence of conductance on molecular geometry will be discussed at the very end of the talk.