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Structure of Se-Te glasses by Raman spectroscopy and DFT modeling. / Tverjanovich, Andrey; Cuisset, Arnaud; Fontanari, Daniele; Bychkov, Eugene.

In: Journal of the American Ceramic Society, Vol. 101, No. 11, 11.2018, p. 5188-5197.

Research output: Contribution to journal › Article › peer-review

Harvard

Tverjanovich, A, Cuisset, A, Fontanari, D & Bychkov, E 2018, 'Structure of Se-Te glasses by Raman spectroscopy and DFT modeling', Journal of the American Ceramic Society, vol. 101, no. 11, pp. 5188-5197. https://doi.org/10.1111/jace.15758

APA

Tverjanovich, A., Cuisset, A., Fontanari, D., & Bychkov, E. (2018). Structure of Se-Te glasses by Raman spectroscopy and DFT modeling. Journal of the American Ceramic Society, 101(11), 5188-5197. https://doi.org/10.1111/jace.15758

Vancouver

Tverjanovich A, Cuisset A, Fontanari D, Bychkov E. Structure of Se-Te glasses by Raman spectroscopy and DFT modeling. Journal of the American Ceramic Society. 2018 Nov;101(11):5188-5197. https://doi.org/10.1111/jace.15758

Author

Tverjanovich, Andrey ; Cuisset, Arnaud ; Fontanari, Daniele ; Bychkov, Eugene. / Structure of Se-Te glasses by Raman spectroscopy and DFT modeling. In: Journal of the American Ceramic Society. 2018 ; Vol. 101, No. 11. pp. 5188-5197.

BibTeX

@article{b69f14e5ab0d44d189b0da6b9ff78ed6,
title = "Structure of Se-Te glasses by Raman spectroscopy and DFT modeling",
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.",
keywords = "Chemical ordering in the glassy state, DFT modeling, Raman spectroscopy, SeTe glasses, Se Te glasses, chemical ordering in the glassy state, SexTe1-x glasses, SYSTEM, CRYSTAL-STRUCTURE, SE-77, DENSITY, TELLURIUM, THIN-FILM ALLOYS, NMR, SPECTRA, AMORPHOUS SELENIUM, SCATTERING",
author = "Andrey Tverjanovich and Arnaud Cuisset and Daniele Fontanari and Eugene Bychkov",
year = "2018",
month = nov,
doi = "10.1111/jace.15758",
language = "English",
volume = "101",
pages = "5188--5197",
journal = "Journal of the American Ceramic Society",
issn = "0002-7820",
publisher = "Wiley-Blackwell",
number = "11",

}

RIS

TY - JOUR

T1 - Structure of Se-Te glasses by Raman spectroscopy and DFT modeling

AU - Tverjanovich, Andrey

AU - Cuisset, Arnaud

AU - Fontanari, Daniele

AU - Bychkov, Eugene

PY - 2018/11

Y1 - 2018/11

N2 - 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.

AB - 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.

KW - Chemical ordering in the glassy state

KW - DFT modeling

KW - Raman spectroscopy

KW - SeTe glasses

KW - Se Te glasses

KW - chemical ordering in the glassy state

KW - SexTe1-x glasses

KW - SYSTEM

KW - CRYSTAL-STRUCTURE

KW - SE-77

KW - DENSITY

KW - TELLURIUM

KW - THIN-FILM ALLOYS

KW - NMR

KW - SPECTRA

KW - AMORPHOUS SELENIUM

KW - SCATTERING

UR - http://www.scopus.com/inward/record.url?scp=85047627649&partnerID=8YFLogxK

UR - http://www.mendeley.com/research/structure-sete-glasses-raman-spectroscopy-dft-modeling

U2 - 10.1111/jace.15758

DO - 10.1111/jace.15758

M3 - Article

AN - SCOPUS:85047627649

VL - 101

SP - 5188

EP - 5197

JO - Journal of the American Ceramic Society

JF - Journal of the American Ceramic Society

SN - 0002-7820

IS - 11

ER -

ID: 32901834