A Theoretical Study on Palladium-ZincOxide System

The Zinc-Oxide unit’s properties will be investigated in combination with studies of Pd-ZnO Crystal lattice. The semi-conductor then will be emulated with software, and subsequent computations also will be performed to learn more about the lattice’s different states and band structure. The computations are carried out at room temperature. The simulation is run on free open-source application Quantum Espresso, written in FORTRAN C. The main goal of this project is to simulate a Pd-ZnO Unit and compare the results to that of ZnO.