(393at) First Principles Models for Developing p-Type Transparent Conductors

Nanostructured inorganic materials have in the past ten years seen a rise in interest due to the enhanced performance exhibited at low dimensions. In our work, we are interested in studying the effect of dimensionality on optoelectronic properties of ZnO and CuAlO₂-based materials. In the field of transparent conductors, it is of interest to find high performance p-type materials that can be used in combination with n-type indium tin oxides (ITOs) or doped zinc oxides (ZOs) to expand the array of applications for these materials. Specifically, we investigate the "dark" electrical conductivity and optical absorption of these materials by first setting a baseline utilizing Molecular Dynamics (MD) and Density Functional Theory (DFT) ab initio computational methods in combination with post-processing of the momentum/optical matrix elements to predict properties of experimentally tested materials and determining the error in absolute value and trends of our results. We calculate properties by integrating over the entire first Brillouin zone as well as performing a single calculation at the Γ point. We then predict properties for the novel materials using the previously tested methods. We are interested in transition metal doping of ZnO with oxygen vacancies as well as single replacement and charge-compensated replacement doping and CuAlO₂ compounds, both of which have shown potential as p-type materials. We perform computations for both the bulk and 2-D nanowires of each group of materials, and show the enhancement of properties as a result of nanostructuring.