The interaction between oxygen vacancies and doping atoms in ZnO

Highlights: • The coexistence of oxygen vacancy and impurities increases lattice constants in ZnO. • Oxygen vacancy leads to the lowest formation energy in K doping. • Ag doping has the highest hole conductivity among these impurities. • When oxygen vacancy exists, all the doping can't form the p-type conductive materials. - Abstract: Three different kinds of typical p-type impurities, (Ag, N and K) ZnO crystals, with and without oxygen vacancy are studied, respectively. The lattice structure, band structure, density of state and formation energy of oxygen vacancies were calculated on intrinsic crystal and defect crystal with oxygen vacancies. The calculation results reveal that lattice constant and unit cell volume increased in accepter doped cells. The formation energy of oxygen vacancies is lowest in K-doped cells, and the Ag-doped one has the highest hole conductivity. It is easier for K-doped to form oxygen vacancies. Finally, effects of oxygen vacancies to the conductivity of three doped systems were studied.