Uniaxial stress study of the Cu–H complex in ZnO

Lavrov, E. V.; Weber, Jens

doi:10.1002/pssb.200642172

Cited by 22 publications

(17 citation statements)

References 17 publications

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“…13 First-principles theory finds that Cu-H consists of a substitutional Cu atom at the Zn site with a bondcentered hydrogen sitting in the basal plane of the hexagonal lattice between substitutional Cu and O. 12 Recently, uniaxial stress was employed to probe the microscopic structure of Cu-H. 19 The 3192 cm −1 mode was found to split in accordance with the proposed model of the defect. Based on the quantitative analysis of the stress effects, an energy level diagram of Cu-H was proposed.…”

Section: Introductionmentioning

confidence: 78%

“…The effect of uniaxial stress on Cu-H at low temperatures was recently reported in Ref. 19. In particular, it was shown that the LVM of the defect splits into two components for F ʈ ͓1210͔.…”

Section: Modelmentioning

confidence: 95%

“…Previously, it was shown that = 110°, which is very close to the perfect tetrahedral angle of 109.47°. 19 The spectra shown in Fig. 2 by the solid line were measured when the stress was applied after the sample temperature reached 10 K. It follows from the figure that in this case, I 1 ʈ / I 2,3 ʈ = 1.70 and I 1 Ќ / I 2,3 Ќ = 0.60, whereas according to Eq.…”

Section: Modelmentioning

confidence: 99%

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Hydrogen motion in the Cu-H complex in ZnO

2007

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The Cu-H complex in ZnO consists of Cu on Zn site and a hydrogen atom bound to a nearby O atom, with the O-H bond oriented in the basal plane of the hexagonal lattice to the c axis. The motion of hydrogen in the Cu-H complex is studied by the stress-induced dichroism. Stress applied at room temperature along ͓1210͔ results in an alignment of the Cu-H bond. The reorientation process was found to be thermally activated with the activation energy of 0.52± 0.04 eV. The connection of the hydrogen movement in the Cu-H complex with the hydrogen diffusion in ZnO is discussed, and consequences for the existence of interstitial hydrogen at room temperature are presented.

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Section: Introductionmentioning

confidence: 78%

Section: Modelmentioning

confidence: 95%

Section: Modelmentioning

confidence: 99%

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Hydrogen motion in the Cu-H complex in ZnO

2007

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“…[6][7][8][9][10] Unfortunately, the Cu-H complexes formed in Cu-doped ZnO would significantly reduce the effect of the spin polarization. 8,11,12 Apparently, H played a key role in these events.…”

Section: Introductionmentioning

confidence: 98%

Formation and Dissociation of a Cu−H Complex in ZnO

Pan

2008

J. Phys. Chem. C

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The formation and dissociation of a Cu-H complex in ZnO is studied by using the density functional theory. We find that a diffusive H atom can be easily trapped by the doped Cu in ZnO, to form a Cu-H complex, and the H atom releasing from the Cu-H complex requires energy of at least 1.5 eV. When an H atom is trapped by the doped Cu in ZnO, this H atom can move around the Cu atom by overcoming an energy barrier of only 0.63 eV. Furthermore, the calculated electronic structures indicate that the H atom in Cu-doped ZnO causes the Cu 3d orbitals to be split and weakens the interaction between Cu 3d and O 2p orbitals, resulting in an upward shift of the occupied defect states. Such an electronic feature is reflected in the optical absorption spectra.

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“…[10][11][12][13][14][15][16][17] We present new results on the zinc vacancy passivated by two hydrogen atoms, V Zn H 2 . 11 The Zn vacancy in ZnO is a double acceptor and occurs always in the negative charge state in n-type material.…”

Section: Introductionmentioning

confidence: 97%

Metastable state of theVZnH2defect in ZnO

2011

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The Zn vacancy passivated by two hydrogen atoms in ZnO (V Zn H 2 ) 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 (V Zn H * 2 ). V Zn H * 2 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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Uniaxial stress study of the Cu–H complex in ZnO

Cited by 22 publications

References 17 publications

Hydrogen motion in the Cu-H complex in ZnO

Hydrogen motion in the Cu-H complex in ZnO

Formation and Dissociation of a Cu−H Complex in ZnO

Metastable state of theVZnH2defect in ZnO

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