Mesoscale modeling of functional properties in core-shell nanoparticles*

Core-shell nanoparticle systems of Zn-ZnO and ZnO-TiO$_2$ are studied computationally using the highly scalable MOOSE finite-element framework, developed at Idaho National Lab. The elastic anisotropic mismatch of the core and shell create an imprinting effect within the shell that produces a wide variation of strains. Due to this diversity of strains, the sharp band gap edges of the bulk semiconductor are observed to be ``thinned-out'' much like amorphous silicon. We show that a variety of factors, such as particle size, core-to-shell volume ratio, applied hydrostatic pressure, shell microstructure, as well as the effect of surface elasticity, can influence the distribution of optical band-gap values within the particle, which may prove useful within the field of photovoltaics.