Thermodynamic modeling of native defects in ZnO

► We modeled ZnO with a four sublattice point defect thermodynamic model. ► The feasibility of this model is demonstrated by the good consistency with the estimation from Maxwell-Boltzmann function. ► The calculation results show that ZnO is an intrinsic n-type material. ► The calculation results show that ZnO has a slight zinc excess at the congruent melting point due to oxygen vacancies. ► This model provides a methodology to obtain the information of defect and dopant chemistry in ZnO.