Location of the<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mi mathvariant="normal">Zn</mml:mi><mml:mi> </mml:mi><mml:mn>3</mml:mn><mml:mi>d</mml:mi></mml:math>States in ZnO

Powell, R. A.; Spicer, W. E.; McMenamin, J. C.

doi:10.1103/physrevlett.27.97

Cited by 81 publications

(34 citation statements)

References 9 publications

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“…The band-structure of wurtzite, zincblende, and rocksalt ZnO has been calculated and measured, when applicable, by X-ray or UV reflection/absorption or emission techniques. The band structure calculated by Rössler using Green's function [Korringa-Kohn-Rostoker (KKR) method] [16] did not agree with experiments [17][18][19][20]. Powell et al [18,19] have carried out UV photoemission measurements on hexagonal ZnO cleaved in vacuum and placed the Zn 3d core level at about 7.5 eV below the valence band maximum, which is 3 eV lower than the value predicted by Rössler [16] band calculation which agreed with X-ray photoemission [21] (8.5 eV) and Ley et al [20] (8.81 eV).…”

Section: Properties Of Znomentioning

confidence: 90%

“…The band structure calculated by Rössler using Green's function [Korringa-Kohn-Rostoker (KKR) method] [16] did not agree with experiments [17][18][19][20]. Powell et al [18,19] have carried out UV photoemission measurements on hexagonal ZnO cleaved in vacuum and placed the Zn 3d core level at about 7.5 eV below the valence band maximum, which is 3 eV lower than the value predicted by Rössler [16] band calculation which agreed with X-ray photoemission [21] (8.5 eV) and Ley et al [20] (8.81 eV). Local density approximation (LDA) and tight binding methods were carried out [22][23][24][25] by considering the Zn 3d states as core levels to ease calculations.…”

Section: Properties Of Znomentioning

confidence: 90%

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Preparation and properties of ZnO and devices

Izyumskaya

Avrutin

Özgür

et al. 2007

Physica Status Solidi (b)

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ZnO has gained interest in part because of its large exciton binding energy (60 meV), good for lasing with low threshold. The renewed interest in ZnO is fuelled by availability of high quality substrates, reports of p-type conductivity, and ferromagnetic behavior when doped with transitions metals. The field is also fuelled by theoretical predictions and perhaps experimental confirmation of ferromagnetism at room temperature for potential spintronics applications. Despite great strides there are still many challenges, the chief among them is the attainment of reproducibly low resistivity p-type ZnO. While ZnO already has many industrial applications owing to its piezoelectric properties and bandgap in the near UV, its applications to optoelectronic devices utilizing electrical injection has not yet been put to practice mainly due to the lack of p-type epitaxial layers. This review provides a discussion of some of the growth issues of ZnObased epitaxial and heteroepitaxial layers and their use in a variety of devices.

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Section: Properties Of Znomentioning

confidence: 90%

Section: Properties Of Znomentioning

confidence: 90%

Preparation and properties of ZnO and devices

Izyumskaya

Avrutin

Özgür

et al. 2007

Physica Status Solidi (b)

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“…The latter affects the band gap by placing the localized 3d electrons of Zn at too low binding energies, thus leading to their strong hybridization with the O-2p states. In LSDA the Zn-3d states are about 3 eV too high with respect to the experimental value of about 7.5 eV-8.5 eV 76,77 (see the DOS of ZnO in Fig. 6).…”

Section: Band Gap In Mgxzn1−xo Alloysmentioning

confidence: 99%

Structural phase transitions and fundamental band gaps ofMgxZn1−xOalloys from first principles

et al. 2009

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The structural phase transitions and the fundamental band gaps of MgxZn1−xO alloys are investigated by detailed first-principles calculations in the entire range of Mg concentrations x, applying a multiple-scattering theoretical approach (Korringa-Kohn-Rostoker method). Disordered alloys are treated within the coherent potential approximation (CPA). The calculations for various crystal phases have given rise to a phase diagram in good agreement with experiments and other theoretical approaches. The phase transition from the wurtzite to the rock-salt structure is predicted at the Mg concentration of x = 0.33, which is close to the experimental value of 0.33 − 0.40. The size of the fundamental band gap, typically underestimated by the local density approximation, is considerably improved by the self-interaction correction. The increase of the gap upon alloying ZnO with Mg corroborates experimental trends. Our findings are relevant for applications in optical, electrical, and in particular in magnetoelectric devices.

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“…For example, photoemission measurements have variously located the fully occupied Zn 3d semi-core levels at energies ranging from 7.5 to 8.8 eV below the Fermi level. 2,3,4,5,6,7 The close proximity of the 3d level to the O 2p-derived valence band has an appreciable impact on band structure calculations. 8,9,10,11,12,13 As a result, there is a need for bulk sensitive measurements of the ZnO shallow core-level and valence band dispersion.…”

Section: Introductionmentioning

confidence: 99%

Band structure of ZnO from resonant x-ray emission spectroscopy

et al. 2008

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Soft x-ray emission and absorption spectroscopy of the O K-edge are employed to investigate the electronic structure of wurtzite ZnO(0001). A quasiparticle band structure calculated within the GW approximation agrees well with the data, most notably with the energetic location of the Zn 3d -O 2p hybridized state and the anisotropy of the absorption spectra. Dispersion in the band structure is mapped using the coherent k-selective part of the resonant x-ray emission spectra. We show that a more extensive mapping of the bands is possible in the case of crystalline anisotropy such as that found in ZnO.

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Location of theZn 3dStates in ZnO

Cited by 81 publications

References 9 publications

Preparation and properties of ZnO and devices

Preparation and properties of ZnO and devices

Structural phase transitions and fundamental band gaps ofMgxZn1−xOalloys from first principles

Band structure of ZnO from resonant x-ray emission spectroscopy

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