화학공학소재연구정보센터
Journal of the American Ceramic Society, Vol.101, No.11, 5188-5197, 2018
Structure of Se-Te glasses by Raman spectroscopy and DFT modeling
For the first time, the Raman spectra of bulk SexTe1-x glasses, 0.5x1.0, have been measured over the entire glass-forming range. The spectra exhibit three broad spectral features between 150 and 300cm(-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.