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| Format: | Preprint |
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2025
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| Online-Zugang: | https://arxiv.org/abs/2510.14590 |
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| _version_ | 1866914096406855680 |
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| author | Herklotz, F. Lavrov, E. V. Herklotz, A. Melnikov, V. V. Shalvey, T. P. Major, J. D. Durose, and K. |
| author_facet | Herklotz, F. Lavrov, E. V. Herklotz, A. Melnikov, V. V. Shalvey, T. P. Major, J. D. Durose, and K. |
| contents | The configurational behavior of sulfur in antimony triselenide (Sb$_2$Se$_3$) is investigated by combining infrared absorption spectroscopy with density functional theory. Four sulfur-related local vibrational modes are identified at 249, 273, 283, and 312~cm$^{-1}$ in melt-grown single crystals prepared from Sb$_2$Se$_3$ granulate. Their assignment to sulfur is confirmed through controlled indiffusion experiments using Sb$_2$S$_3$ and elemental sulfur, as well as isotope-substitution studies with $^{34}$S, which produce the expected frequency shifts. Polarization-resolved measurements, together with theoretical calculations of local vibrational modes, demonstrate that the observed spectral features are fully consistent with substitutional sulfur on the three inequivalent selenium sites of Sb$_2$Se$_3$. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2510_14590 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Substitutional sulfur and its vibrational fingerprints in Sb$_2$Se$_3$ Herklotz, F. Lavrov, E. V. Herklotz, A. Melnikov, V. V. Shalvey, T. P. Major, J. D. Durose, and K. Materials Science The configurational behavior of sulfur in antimony triselenide (Sb$_2$Se$_3$) is investigated by combining infrared absorption spectroscopy with density functional theory. Four sulfur-related local vibrational modes are identified at 249, 273, 283, and 312~cm$^{-1}$ in melt-grown single crystals prepared from Sb$_2$Se$_3$ granulate. Their assignment to sulfur is confirmed through controlled indiffusion experiments using Sb$_2$S$_3$ and elemental sulfur, as well as isotope-substitution studies with $^{34}$S, which produce the expected frequency shifts. Polarization-resolved measurements, together with theoretical calculations of local vibrational modes, demonstrate that the observed spectral features are fully consistent with substitutional sulfur on the three inequivalent selenium sites of Sb$_2$Se$_3$. |
| title | Substitutional sulfur and its vibrational fingerprints in Sb$_2$Se$_3$ |
| topic | Materials Science |
| url | https://arxiv.org/abs/2510.14590 |