Substitutional sulfur and its vibrational fingerprints in Sb₂Se₃

2025/10/16 by Herklotz, F., Lavrov, E. V., Herklotz, A. +4
#FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci)

paper · doi:10.48550/arxiv.2510.14590

Abstract

The configurational behavior of sulfur in antimony triselenide (Sb₂Se₃) 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 Sb₂Se₃ granulate. Their assignment to sulfur is confirmed through controlled indiffusion experiments using Sb₂S₃ and elemental sulfur, as well as isotope-substitution studies with ³⁴S, 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 Sb₂Se₃.

Citations

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