Great progress has been made in the last ten years to exploit the enormous potential of organic semiconductor materials e.g. OLED displays and solar cells. In contrast to inorganic lattice semiconductors such as Si or GaAs, the molecular structure of organic semiconductors consists of a polymer chain of repeat units with long-range electronic correlation (conjugation) along the backbone which dominates the optical properties. This backbone is neither straight, not fixed, being affected by both thermal motion and its local environment (e.g. neighbouring chains or other molecules). We have developed a molecular dynamics approach to capture this motion and coupling this with density functional theory we can quantitatively describe how this affects the physical and optical properties of the polymer.

In this project we would like to scale this approach up from single molecules to ensembles more representative of the thin films used for real devices. This will involve building on the work of the team using a combination of theoretical approaches and numerical work (molecular dynamics & density functional theory). We shall also work closely with our experimental collaborators at the University of St. Andrews (Prof. I. Samuel & Prof. G. Turnbull).

Category: Theoretical Hard Condensed Matter

Please send inquiry emails to Prof. Ian Galbraith at