Partial density of states in the CuInSe2 valence bands

Löher, Thomas; Klein, Andreas; Pettenkofer, C.; Jaegermann, Wolfram

doi:10.1063/1.365390

Cited by 23 publications

(14 citation statements)

References 17 publications

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“…The top of the valence band will be formed by their antibonding combination with dominant Se4p contribution, whereas the bonding combination resides somewhat lower in energy. This assignment of the emission features is consistent with earlier synchrotron studies of CuInSe 2 crystals [14,19]. By is non-dispersive character (and the cross-sectional behaviour) the emission band c can be attributed to these non-bonding Cu3d states.…”

Section: F226supporting

confidence: 90%

“…a shift of their apparent binding energy with excitation energy is observed. In the bottom of Figure 4a), the experimentally determined partial density of states (pDOS) of selenium and copper are included [14]. The valence band features are very similar, indicating that the decapped surface actually consists of CuInSe 2 material without significant contributions from secondary phases.…”

Section: Results and Discussion -Cuinse 2 Band Structurementioning

confidence: 99%

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Band structure investigation of chalcopyrite CuInSe₂(001) by angle-resolved photoelectron spectroscopy

Hunger¹,

Pettenkofer

2005

MRS Proc.

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Clean and ordered chalcopyrite CuInSe 2 surfaces are a precondition for the study of the electronic structure by angle-resolved photoelectron spectroscopy. The preparation of welldefined CuInSe 2 (001) surfaces by the combination of molecular beam epitaxy and a selenium capping and decapping process is described. The surface structure of CuInSe 2 epilayers with different bulk composition is compared and analysed by low-energy electron diffraction.Employing near-stoichiometric surfaces, the valence electronic structure of CuInSe 2 was investigated by angle-resolved photoelectron spectroscopy at the synchrotron source BESSY 2. This is the first study of the valence band structure of a copper chalcopyrite semiconductor material by photoelectron spectroscopy. The valence band dispersion along ΓΤ, i.e. the [001] direction, was investigated by a variation of the excitation energy from 10 to 35 eV under normal emission, and the band dispersion along ΓΝ, i.e. the [110] direction, was analysed by angular scans with hν = 13 eV.The valence bands derived from antibonding and bonding Se4p-Cu3d hybrid orbitals, nonbonding Cu3d states and In-Se hybrid states are clearly indentified. The strongest dispersion is found for the topmost valence band with a bandwidth of ~0.7 eV from Γ to Τ. From Γ to Ν, the observed dispersion was 0.5 eV. The experimental valence bands are discussed in relation to calculated band structures in the literature. * hunger@surface.tu-darmstadt.de F2.2.1 Mater. Res. Soc. Symp. Proc. Vol. 865

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Section: F226supporting

confidence: 90%

Section: Results and Discussion -Cuinse 2 Band Structurementioning

confidence: 99%

Band structure investigation of chalcopyrite CuInSe₂(001) by angle-resolved photoelectron spectroscopy

Hunger¹,

Pettenkofer

2005

MRS Proc.

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“…is the instrumental factor, where λ stands for the inelastic mean-free path of electrons, 43 T is the transmission function of the electron analyzer, [44][45][46] (2) takes into account the localized peak from adventitious carbon monoxide. This peak may be useful for spectra normalization to give almost flat O 2p spectral weight in the VB region.…”

Section: B Resonant Ups Data Normalizationmentioning

confidence: 99%

Ab initioand photoemission study of correlation effects in SrRuO3thin films

et al. 2013

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We present the experimental and theoretical study of correlation effects in epitaxial SrRuO 3 thin films. Experimentally, we have performed resonant ultraviolet photoemission spectroscopy (UPS) and angle-resolved hard x-ray photoemission spectroscopy (HAXPES) measurements. For resonant UPS, the two methods, Fanoprofile fitting of constant initial state spectra and the energy distribution curves equidistant difference spectra, were used to extract Ru 4d partial spectral weight (PSW) in the valence band. We find Ru 4d PSW possessing a clearly pronounced coherent peak at the Fermi level together with angle-resolved HAXPES spectra demonstrating no difference in surface and bulk electronic structure. From comparison of experimental data with theoretical calculations done at density functional theory level, we conclude that SrRuO 3 is a weakly correlated material and electronic structure of it can be consistently described employing first-principles approaches.

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“…Theoretical calculations by Jaffe and Zunger indicate that the valence bands of the chalcopyrite compounds consist of four distinct regions. 4,5 This attempt is based on the fact that the photoionization cross-section dependence on the excitation energy is significantly different for chalcogen p and Cu 3d levels. 1 The upper valence band of CuInS 2 was further divided into three subbands by Yamamoto and Katayama-Yoshida: Cu 3d-S 3p antibonding states with a higher Cu 3d contribution, Cu 3d nonbonding states, and Cu 3d-S 3p bonding states with a higher S 3p contribution.…”

Section: Introductionmentioning

confidence: 99%

Local partial densities of states in CuInS2 upper valence band determined by soft-x-ray emission spectroscopy: Evidence for In 5p contribution

Zhang

Konovalov

Wett

et al. 2005

Journal of Applied Physics

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The Cu L 2,3 , In M 4,5 , and S L 1 soft-x-ray emission spectra of single-crystalline CuInS 2 were measured using synchrotron radiation as excitation source. These spectra essentially reflect the local partial densities of states ͑LPDOS͒ of Cu 3d, In 5p, and S 3p valence states, respectively. They correspond to features in the total density of states of the upper valence band as revealed by valence-band photoelectron spectrum. On common binding-energy scale the S L 1 and In M 5 spectra display broad peaks positioned slightly below the Cu 3d-related peak center and a shoulder above the Cu peak center, extending towards the valence-band maximum. A density-functional calculation of the LPDOS confirms two components occurring in both S 3p and In 5p partial densities of states. From the similarity of the positions and the intensity ratios of these two components, an admixture of In 5p states to the S 3p states in the upper valence band is suggested, providing an explanation of the abnormally small band gap of ternary copper sulfides.

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Partial density of states in the CuInSe2 valence bands

Cited by 23 publications

References 17 publications

Band structure investigation of chalcopyrite CuInSe₂(001) by angle-resolved photoelectron spectroscopy

Band structure investigation of chalcopyrite CuInSe₂(001) by angle-resolved photoelectron spectroscopy

Ab initioand photoemission study of correlation effects in SrRuO3thin films

Local partial densities of states in CuInS2 upper valence band determined by soft-x-ray emission spectroscopy: Evidence for In 5p contribution

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Partial density of states in the CuInSe2 valence bands

Cited by 23 publications

References 17 publications

Band structure investigation of chalcopyrite CuInSe2(001) by angle-resolved photoelectron spectroscopy

Band structure investigation of chalcopyrite CuInSe2(001) by angle-resolved photoelectron spectroscopy

Ab initioand photoemission study of correlation effects in SrRuO3thin films

Local partial densities of states in CuInS2 upper valence band determined by soft-x-ray emission spectroscopy: Evidence for In 5p contribution

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Band structure investigation of chalcopyrite CuInSe₂(001) by angle-resolved photoelectron spectroscopy

Band structure investigation of chalcopyrite CuInSe₂(001) by angle-resolved photoelectron spectroscopy