Substitutional sulfur and its vibrational fingerprints in Sb2Se3
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.
Turn this paper into a full lesson
ArcXiv compiles a staged curriculum from this paper: 8-12 lessons across beginner → advanced, synthesised section guides, visuals, flashcards, a quiz, exercises, and on-demand deep dives per section. Grounded in the abstract, never invented.