Abstract
A reactive field force (ReaxFF) potential has been created in order to model the structural effects of low percentage dopant aluminium in a zinc oxide system. The potential’s parameters were fitted to configurations computed with Density Functional Theory (DFT): cohesive energies, binding energies and forces were all considered for bulk crystals, surface structures and ZnAl alloys. As a first application of the model, the energetic deposition (0.1 - 40 eV) of an aluminium atom onto the polar surface of a ZnO (000 ̄1) is considered. For low energies the Al atom attaches to two preferred sites on the surface but as the energy increases above ≈ 15 eV subplantation is preferred at near normal incidence, with high diffusion barriers between stable sites. At these energies, reflection of the Al atom occurs at incident angles above ≈ 55◦.
Redox-Reactive Field-Effect Transistor Nanodevices for the Direct Monitoring of Small Metabolites in Biofluids toward Implantable Nanosensors Arrays
