Structure of Se–Te glasses by Raman spectroscopy and DFT modeling |
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Authors: | Andrey Tverjanovich Arnaud Cuisset Daniele Fontanari Eugene Bychkov |
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Affiliation: | 1. Department of Chemistry, Saint‐Petersburg State University, Saint‐Petersburg, Russia;2. Laboratoire de Physico‐Chimie de l'Atmosphère, Université du Littoral C?te d'Opale, Dunkerque, France |
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Abstract: | For the first time, the Raman spectra of bulk SexTe1‐x glasses, 0.5 ≤ x ≤ 1.0, have been measured over the entire glass‐forming range. The spectra exhibit three broad spectral features between 150 and 300 cm?1, attributed to Te–Te, Se–Te, and Se–Se stretching modes according to DFT simulations. The observed weak chemical ordering in the glasses is discussed on the basis of heteropolar and homopolar bond fractions derived from integrated intensity of the Raman modes and DFT cross‐sections. The underlying structural model of the glasses suggests a random distribution of the Se–Se, Se–Te, and Te–Te chemical bonds with some preference for heteropolar bonding within Se–Te–Se structural units. |
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Keywords: | chemical ordering in the glassy state DFT modeling Raman spectroscopy SexTe1‐x glasses |
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