Don, CH;
Shiel, H;
Hobson, TDC;
Savory, CN;
Swallow, JEN;
Smiles, MJ;
Jones, LAH;
... Veal, TD; + view all
(2020)
Sb 5s2 lone pairs and band alignment of Sb2Se3: a photoemission and density functional theory study.
Journal of Materials Chemistry C
, 8
(36)
pp. 12615-12622.
10.1039/d0tc03470c.
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Abstract
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.
| Type: | Article |
|---|---|
| Title: | Sb 5s2 lone pairs and band alignment of Sb2Se3: a photoemission and density functional theory study |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1039/d0tc03470c |
| Publisher version: | http://dx.doi.org/10.1039/d0tc03470c |
| Language: | English |
| Additional information: | This article is licensed under a Creative Commons Attribution 3.0 Unported Licence. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences > Dept of Chemistry |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10112209 |
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