Cui, Zhongxun;
Bu, Kejun;
Zhuang, Yukai;
Donnelly, Mary-Ellen;
Zhang, Dongzhou;
Dalladay-Simpson, Philip;
Howie, Ross T;
... Hu, Qingyang; + view all
(2021)
Phase transition mechanism and bandgap engineering of Sb2S3 at gigapascal pressures.
Communications Chemistry
, 4
(1)
, Article 125. 10.1038/s42004-021-00565-4.
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Abstract
Earth-abundant antimony trisulfide (Sb2S3), or simply antimonite, is a promising material for capturing natural energies like solar power and heat flux. The layered structure, held up by weak van-der Waals forces, induces anisotropic behaviors in carrier transportation and thermal expansion. Here, we used stress as mechanical stimuli to destabilize the layered structure and observed the structural phase transition to a three-dimensional (3D) structure. We combined in situ x-ray diffraction (XRD), Raman spectroscopy, ultraviolet-visible spectroscopy, and first-principles calculations to study the evolution of structure and bandgap width up to 20.1 GPa. The optical band gap energy of Sb2S3 followed a two-step hierarchical sequence at approximately 4 and 11 GPa. We also revealed that the first step of change is mainly caused by the redistribution of band states near the conduction band maximum. The second transition is controlled by an isostructural phase transition, with collapsed layers and the formation of a higher coordinated bulky structure. The band gap reduced from 1.73 eV at ambient to 0.68 eV at 15 GPa, making it a promising thermoelectric material under high pressure.
| Type: | Article |
|---|---|
| Title: | Phase transition mechanism and bandgap engineering of Sb2S3 at gigapascal pressures |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1038/s42004-021-00565-4 |
| Publisher version: | https://doi.org/10.1038/s42004-021-00565-4 |
| Language: | English |
| Additional information: | © 2023 Springer Nature Limited. This article is licensed under a Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/). |
| Keywords: | Chemical bonding, Chemical physics, Density functional theory, Solid-state chemistry |
| 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 Physics and Astronomy |
| URI: | https://discovery.ucl.ac.uk/id/eprint/10163306 |
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| 2. |  Germany | 3 |
| 3. |  Russian Federation | 2 |
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