Ab initio study of Hydrogen and Lithium behaviors in Cu2O

Nowadays, produced green energy requires efficient storage, the materials to be used must be at unbeatable prices. Lithium and hydrogen are two candidates in several applications in the field of renewable energies. The effect of Hydrogen or Lithium on the electronic, magnetic and optical properties of cuprous oxide Cu₂O has been investigated using the projected augmented wave (PAW) based on the density functional theory (DFT) formalism, within the generalized gradient approximation (GGA). Different concentrations of hydrogen and lithium were taken into consideration. The calculated formation energies indicate that the H-Cu₂O system is stable for all hydrogen concentrations. The density of electronic states calculations show that Cu₂O is p-type and it keeps the same type after hydrogen or lithium incorporation. The correlation of the obtained results gives us more precision on the physical properties of H or Li: Cu₂O.