First-principles study on the electrical properties of oxygen vacancies and doping atoms in ZnO supercell in zinc oxide resistors

In order to compare the properties of zinc oxide resistors, which were independently doped with Nb₂O₅, MnO₂, MgO. First-principles method was used to investigate three different atoms Nb, Mn, Mg doping to ZnO supercell or supercell with oxygen vacancies. The lattice structure, formation energy, O vacancies formation energy, band structure, density of state, carrier mobility and electrical conductivity were calculated. The Nb-doped cell has the biggest volume. Mg doping system has the largest formation energy and the weakest stability. The formation energy of O vacancy in Nb system is lowest, which is easy to form O vacancies. The band gap of Nb doping system is the smallest, oxygen vacancies defects increase the band gap. Mn doping system has the highest conductivity. (authors)