MODELLING ZINC OXIDE SURFACES AND THE Cu/ZnO SYSTEM WITH DFT AND INTERATOMIC POTENTIAL METHODS
WG2 members: David Mora-Fonz, Alexey A. Sokol, Scott Woodley, Richard Catlow
homepage: www.ucl.ac.uk/klmc/
Our research activity focuses on the study of zinc oxide surfaces using Density Functional Theory and Interatomic Potential methods. We are interested in the atomic structure and morphological features, including steps, dimer vacancies and grooves, at the main non-polar ZnO surfaces. Our atomic structures are used to obtain the band bending across the surface and different electronic properties such as ionisation potential and electron affinity.
We make use of Monte Carlo routines and Interatomic Potential methods to analyse the atomic reconstructions of the ZnO polar surfaces. The activity of our group also includes the study of the adsorption of Cu on ZnO surfaces, mainly at the polar surfaces. We work in the development of a new set of Interatomic Potentials for the Cu/ZnO which would help us to understand this catalytic system.
The codes used in our research are VASP and GULP. Our in-house KLMC code is used as an interface to build the ZnO surface structures.
Atomic structures after reconstruction of the two main polar ZnO surfaces. Yellow is used to represent the top-layer Zn and O atoms. Point charges and the removal of surface atoms were used to reduce the dipole to zero.
