Tuning the workfunction of ZnO through surface doping with Mn from first-principles simulations

Surface doping of ZnO allows for tailoring the surface chemistry material while preserving superb electronic structure bulk. Apart from obvious changes in adsorption energies and activation catalysis, can alter workfunction allow it to be tuned specific photocatalytic optoelectronic applications. We present first-principles calculations Mn on (0001) surface. Various dopant concentrations have been considered at out-most (surface) layer Zn atoms, interior is kept ideal wurtzite structure. For each system, energy calculated. Both drop with increasing concentration O-terminated surfaces, more complex behaviour observed metal-terminated ones. discuss trends stability this how they affect its properties.