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Metastable state of the VZnH2 defect in ZnO

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PHYSICAL REVIEW B
卷 83, 期 19, 页码 -

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AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.83.195210

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The Zn vacancy passivated by two hydrogen atoms in ZnO (VZnH2) was studied by IR absorption. In addition to the ground state of the defect comprising two inequivalent O-H bonds aligned parallel and perpendicular to the c axis of the crystal, there exists a metastable state of the defect (VZnH2*). VZnH2* consists of two equivalent O-H bonds oriented perpendicular to the c axis. The metastable state reveals two local vibration modes at 3329.0 and 3348.4 cm(-1), which represent antisymmetric and symmetric combinations of the two separate O-H stretch modes, respectively. The energy difference between the ground and the metastable states of the complex was found to be 75 +/- 9 meV. An activation energy of 0.96 +/- 0.12 eV is needed to move the hydrogen atom from the c axis to the perpendicular position.

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