Electronic structure of the valence bands of H2-, Mg- and Pt-phthalocyanine derived from soft X-ray emission and photoelectron emission spectra

Tegeler, E.; Iwan, M.; Koch, E. E.

doi:10.1016/0368-2048(81)85020-7

Cited by 31 publications

(14 citation statements)

References 20 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Our results are in excellent agreement with theory [10], but differ significantly from previously published X-ray emission and photoemission results [11,12]. The films were discovered to be highly susceptible to synchrotron radiation beam damage.…”

Section: Introductionsupporting

confidence: 85%

“…1. We note that the spectrum obtained here for the damaged, stationary film is similar to that published by Kurmaev et al for CuPc [12], and by Tegeler et al for the related compounds PtPc and MgPc [11]. In particular, the feature marked ''y'' in our spectrum from the translated sample is missing from both the spectrum we obtained from a stationary film, and from the published spectrum [12].…”

Section: Cu -Pcsupporting

confidence: 73%

See 1 more Smart Citation

Electronic structure in thin film organic semiconductors studied using soft X-ray emission and resonant inelastic X-ray scattering

Zhang¹,

Downes²,

Wang³

et al. 2006

Thin Solid Films

View full text Add to dashboard Cite

Section: Introductionsupporting

confidence: 85%

Section: Cu -Pcsupporting

confidence: 73%

Electronic structure in thin film organic semiconductors studied using soft X-ray emission and resonant inelastic X-ray scattering

Zhang¹,

Downes²,

Wang³

et al. 2006

Thin Solid Films

View full text Add to dashboard Cite

“…To be referenced with respect to the Fermi level, the theoretical core binding energies reported in the figures were thus corrected by the experimental binding energy of the 3 B 1u state. This choice is justified by the proximity of the measured ultraviolet photoemission spectroscopy 34,35 binding energy corresponding to the molecular first ionization potential to the Fermi level. The analysis of the solid state valence band of the free H 2 Pc molecular compounds ͑not reported in this study͒ show that the 3 B 1u states lie at Ϸ3.5 eV from the Fermi level.…”

Section: Computational Detailsmentioning

confidence: 99%

Ab initiostudy of the Cu2pand3score-level XPS spectra of copper phthalocyanine

et al. 2002

View full text Add to dashboard Cite

The x-ray photoelectron spectra ͑XPS͒ of copper tetraazaporphyrin ͑CuTAP͒, used as a model of copper phthalocyanine͑CuPc͒ are studied by theoretical simulations. The nature of the main and satellite features observed in the XPS Cu 2p and Cu 3s photoelectron spectra are discussed based on the results of the charge-transfer ͑CT͒ model and of ab initio calculations in the sudden approximation limit. It is shown that the two descriptions of the core level final states can be derived from the two types of approaches. The final-state wave functions given by the CT model are described in a shakedown scenario. This process produces a ''well-screened'' final 2p 5 3d 10 L configuration (L denotes a ligand hole͒ on the Cu atom together with the core hole, resulting in the main spectral peak. On the other hand, the process where the outer electron stays on the ligand corresponds to the satellite with a poorly-screened 2p 5 3d 9 character. The ab initio calculations, performed on an isolated copper tetraazaporphyrin molecule at the Hartree-Fock ͑HF͒ level, the multiconfiguration self-consistent field level, and the hybrid density-functional-theory levels show that the core hole final states ͑satellite/main peak͒ can be attributed to valence-valence transitions. We show that a correct intensity distribution of the different features, including the so-called white line and the satellite structures, can be obtained when the electronic relaxation and correlation and the overlap between the ground-state and final-state Slater determinants are explicitly taken into account. It is found that the nature of the main peak is strongly depending on the Ligand-to-Metal charge transfer, on the exchange interaction and on the core-hole3d-hole interaction energies.

show abstract

“…28 Peaks III and IV have been reported to have both C2p and N2p character. 29,30 The HOMO, peak I, has been identified as a p molecular orbital with strong contributions from the carbon atoms bonded to nitrogen on the macrocycle. Peak II is the most sensitive to the central metal ion: it is not observed in PbPc 28 or Sn(IV)Pc but is present for both SnPc and CuPc.…”

Section: B Interface Energeticsmentioning

confidence: 99%

Transport and optical gaps and energy band alignment at organic-inorganic interfaces

Evans¹,

Vearey-Roberts²,

Roberts³

et al. 2013

Journal of Applied Physics

View full text Add to dashboard Cite

Evans, D. A., Vearey-Roberts, A. R., Roberts, O. R., Williams, G. T., Cooil, S. P., Langstaff, D. P., Cabailh, G., McGovern, I. T., Goss, J. P. (2013). Transport and optical gaps and energy band alignment at organic-inorganic interfaces. Journal of Applied Physics, 114 (12), [123701]The transport and optical band gaps for the organic semiconductor tin (II) phthalocyanine (SnPc) and the complete energy band profiles have been determined for organic-inorganic interfaces between SnPc and III-V semiconductors. High throughput measurement of interface energetics over timescales comparable to the growth rates was enabled using in situ and real-time photoelectron spectroscopy combined with Organic Molecular Beam Deposition. Energy band alignment at SnPc interfaces with GaAs, GaP, and InP yields interface dipoles varying from -0.08 (GaP) to -0.83 eV (GaAs). Optical and transport gaps for SnPc and CuPc were determined from photoelectron spectroscopy and from optical absorption using spectroscopic ellipsometry to complete the energy band profiles. For SnPc, the difference in energy between the optical and transport gaps indicates an exciton binding energy of (0.6 +- 0.3) eV.publishersversionPeer reviewe

show abstract

Electronic structure of the valence bands of H2-, Mg- and Pt-phthalocyanine derived from soft X-ray emission and photoelectron emission spectra

Cited by 31 publications

References 20 publications

Electronic structure in thin film organic semiconductors studied using soft X-ray emission and resonant inelastic X-ray scattering

Electronic structure in thin film organic semiconductors studied using soft X-ray emission and resonant inelastic X-ray scattering

Ab initiostudy of the Cu2pand3score-level XPS spectra of copper phthalocyanine

Transport and optical gaps and energy band alignment at organic-inorganic interfaces

Contact Info

Product

Resources

About