In collaboration with Dr Philip Avraam, Dr Nicholas Hine and Dr
Paul Tangney
Nanocrystals such as nanorods are currently of great interest
since their optoelectronic properties may be tuned by changing
their size and shape. In this project we use large-scale
first-principles simulations to identify the factors that
determine how charge is distributed within these nanorods. We
have shown that surface termination plays a key role and have
proposed a Fermi level pinning model to explain the variation in
dipole moment with size, composition and surface chemistry.