Sb 5s2 lone pairs and band alignment of Sb2Se3: a photoemission and density functional theory study
The presence of a lone pair of 5s electrons at the valence band maximum (VBM) of Sb2Se3 and the resulting band alignments are investigated using soft and hard X-ray photoemission spectroscopy in parallel with density functional theory (DFT) calculations. Vacuum-cleaved and exfoliated bulk crystals o...
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| Veröffentlicht in: | Journal of materials chemistry. C, Materials for optical and electronic devices Materials for optical and electronic devices, 2020-01, Vol.8 (36), p.12615-12622 |
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| container_end_page | 12622 |
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| container_issue | 36 |
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| container_title | Journal of materials chemistry. C, Materials for optical and electronic devices |
| container_volume | 8 |
| creator | Don, Christopher H Shiel, Huw Hobson, Theodore D C Savory, Christopher N Swallow, Jack E N Smiles, Matthew J Jones, Leanne A H Featherstone, Thomas J Thakur, Pardeep K Tien-Lin, Lee Durose, Ken Major, Jonathan D Dhanak, Vinod R Scanlon, David O Veal, Tim D |
| description | The presence of a lone pair of 5s electrons at the valence band maximum (VBM) of Sb2Se3 and the resulting band alignments are investigated using soft and hard X-ray photoemission spectroscopy in parallel with density functional theory (DFT) calculations. Vacuum-cleaved and exfoliated bulk crystals of Sb2Se3 are analysed using laboratory and synchrotron X-ray sources to acquire high resolution valence band spectra with both soft and hard X-rays. Utilising the photon-energy dependence of different orbital cross-sections and corresponding DFT calculations, the various orbital contributions to the valence band could be identified, including the 5s orbital's presence at the VBM. The ionization potential is also determined and places the VBM at 5.13 eV below the vacuum level, similar to other materials with 5s2 lone pairs, but far above those of related materials without lone pairs of electrons. |
| doi_str_mv | 10.1039/d0tc03470c |
| format | Article |
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Vacuum-cleaved and exfoliated bulk crystals of Sb2Se3 are analysed using laboratory and synchrotron X-ray sources to acquire high resolution valence band spectra with both soft and hard X-rays. Utilising the photon-energy dependence of different orbital cross-sections and corresponding DFT calculations, the various orbital contributions to the valence band could be identified, including the 5s orbital's presence at the VBM. 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| fulltext | fulltext |
| identifier | ISSN: 2050-7526 |
| ispartof | Journal of materials chemistry. C, Materials for optical and electronic devices, 2020-01, Vol.8 (36), p.12615-12622 |
| issn | 2050-7526 2050-7534 |
| language | eng |
| recordid | cdi_proquest_journals_2445270145 |
| source | Royal Society Of Chemistry Journals 2008- |
| subjects | Antimony compounds Atomic properties Bulk density Density functional theory Electrons Ionization potentials Mathematical analysis Photoelectric emission Selenides Spectrum analysis Synchrotron radiation Synchrotrons Valence band X ray sources X-rays |
| title | Sb 5s2 lone pairs and band alignment of Sb2Se3: a photoemission and density functional theory study |
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