Identification of a metastable state of the VZnH2 defect in ZnO

An infrared absorption study of the Zn vacancy passivated by two hydrogen atoms (V_ZnH₂) is reported. The ground state of the defect V_ZnH₂ consists of the inequivalent O–H bonds, which are aligned parallel and perpendicular to the c-axis, respectively. A metastable state of the defect was detected with two equivalent O–H bonds oriented perpendicular to the c-axis (V_ZnH₂^?). V_ZnH₂^? has two local vibration modes at 3329.0 and 3348.4 cm⁻¹ which are the antisymmetric and symmetric combinations of the two O–H stretch modes. The metastable state of the defect is 75±9 meV above the ground state of V_ZnH₂. An activation energy of 0.96±0.12 eV for the transition from metastable to the ground state was determined.