@Article{CL.2024.212.135,
AUTHOR = {X. C. Han, K. Yu, J. Q. Bao, Y. L. Tong},
TITLE = {Structural and vibrational characteristics of Ge-S-Br glass system: ab initio calculation and Raman study},
JOURNAL = {Chalcogenide Letters},
VOLUME = {21},
YEAR = {2024},
NUMBER = {2},
PAGES = {135--150},
URL = {http://www.techscience.com/CL/v21n2/65085},
ISSN = {1584-8663},
ABSTRACT = {To improve the understanding of the structure network of chalcogenide glass, we report an investigation of the structure and vibrational property of the Ge-S-Br system chalcogenide glass. The structural origin was interpreted by the result of ab initio calculation performed on the basic units such as ethane-like(ETH) structure(Ge<sub>2</sub>S<sub>6</sub> and Ge<sub>2</sub>Br<sub>6</sub>),edge-sharing(ES) structure Ge<sub>2</sub>S<sub>2</sub>S<sub>n</sub>Br<sub>4-n</sub> (n=0,1,2,3,4) and isolated GeS<sub>n</sub>Br<sub>4-n</sub> tetrahedron (n=0,1,2,3,4), which represent the local structure of Ge-S-Br glassy system. In addition, We have compared the experimental spectra of GeS<sub>2</sub>, GeS<sub>3</sub>Br, GeSBr<sub>2</sub> glasses and liquid GeBr<sub>4</sub> to the calculated main vibrational modes of basic units by ab initio calculation. The calculated vibrational modes of the GeS<sub>n</sub>Br<sub>4-n</sub> cluster are assigned by group theory. Moreover, the symmetrical stretching modes related to the Ge-S and Ge-Br bond are in accordance with the vibrational coupling theory. The variation of calculated main vibrational modes of GeSmBrn clusters reveals the structure formations of Ge-S-Br glassy system with different S/Br ratios, which can be in agreement with vibrational spectra of Ge-S-Br glass.},
DOI = {10.15251/CL.2024.212.135}
}