Experimental and theoretical study of Raman scattering spectra of ternary chalcogenides Tl4HgI6, Tl4HgBr6, and TlHgCl3

Yukhymchuk, V.О.; Dzhagan, Volodymyr; Mazur, Nazar; Parasyuk, O. V.; Khyzhun, O.Y.; Luzhnyi, I.; Yaremko, A. M.; Valakh, M. Ya.; Litvinchuk, A. P.

doi:10.1002/jrs.5468

Cited by 7 publications

(6 citation statements)

References 25 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The present problem with strict identification of the crystal structure of Tl 2 HgGeSe 4 based on the powder XRD measurements can be partly caused by the fact that Tl and Hg are neighboring elements of the periodic table. Previously, the presence of two neighboring heavy chemical elements, Hg and Tl, was found to be the reason for impossibility of unequivocal identification of the crystal structure (centrosymmetric/noncentrosymmetric) of Tl 4 HgX 6 halides (X = Br and I). , The aforementioned information brings to the statement that additional attempts should be made in the future for Tl 2 HgGeSe 4 with respect to the possibility of its crystallization within centrosymmetric SG I 4/ mcm .…”

Section: Resultsmentioning

confidence: 99%

“…94 In summary, it should be mentioned that all the theoretical results reported in the present work were derived by assuming the crystal structure of the Tl 2 HgGeSe 4 crystal belonging to noncentrosymmetric SG I4̅ 2m. However, as the data listed in the Supporting Information reveal, the structure of Tl 2 HgGeSe 4 can also be presented in centrosymmetric SG 101,102 The aforementioned information brings to the statement that additional attempts should be made in the future for Tl 2 HgGeSe 4 with respect to the possibility of its crystallization within centrosymmetric SG I4/mcm.…”

Section: Electronic Structure Of the Tl 2 Hggese 4 Crystal As Evidenc...mentioning

confidence: 94%

See 1 more Smart Citation

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl₂HgGeSe₄ Crystal

Vu,

Khyzhun,

Myronchuk

et al. 2023

Inorg. Chem.

View full text Add to dashboard Cite

Tl 2 HgGeSe 4 crystal was successfully, for the first time, synthesized by the Bridgman−Stockbarger technology, and its electronic structure and peculiarities of optical constants were investigated using both experimental and theoretical techniques. The present X-ray photoelectron spectroscopy measurements show that the Tl 2 HgGeSe 4 crystal reveals small moisture sensitivity at ambient conditions and that the essential covalent constituent of the chemical bonding characterizes it. The latter suggestion was supported theoretically by ab initio calculations. The present experiments feature that the Tl 2 HgGeSe 4 crystal is a high-resistance semiconductor with a specific electrical conductivity of σ ∼ 10 −8 Ω −1 cm −1 (at 300 K). The crystal is characterized by p-type electroconductivity with an indirect energy band gap of 1.28 eV at room temperature. It was established that a good agreement with the experiments could be obtained when performing first-principles calculations using the modified Becke−Johnson functional as refined by Tran−Blaha with additional involvement in the calculating procedure of the Hubbard amendment parameter U and the impact of spin−orbit coupling (TB-mBJ + U + SO model). Under such a theoretical model, we have determined that the energy band gap of the Tl 2 HgGeSe 4 crystal is equal to 1.114 eV, and this band gap is indirect in nature. The optical constants of Tl 2 HgGeSe 4 are calculated based on the TB-mBJ + U + SO model.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Electronic Structure Of the Tl 2 Hggese 4 Crystal As Evidenc...mentioning

confidence: 94%

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl₂HgGeSe₄ Crystal

Vu,

Khyzhun,

Myronchuk

et al. 2023

Inorg. Chem.

View full text Add to dashboard Cite

show abstract

“…All seven lines are following Tl 4 HgI 6 /HgI 2 . 25 Also, these vibrational lines can be allocated by regarding the Tl 4 HgI 6 containing the vibrational states of TlI and HgI 2 . The peak at 57.39 was ascribed to the Tl–I, and the peak at 69.29 cm −1 is attributed to the symmetric stretching of the Tl–I.…”

Section: Resultsmentioning

confidence: 99%

Photocatalytic and antibacterial activities of Tl–Hg–I nanocomposites: sonochemical synthesis and characterization

et al. 2021

View full text Add to dashboard Cite

show abstract

“…Weck described a comprehensive density functional perturbation theory and experimental IR and Raman study α‐ZrW 2 O 8 . Yukhymchuk and co‐workers published an experimental and theoretical study of Raman scattering spectra of the ternary chalcogenides Tl 4 HgI 6 , Tl 4 HgBr 6 , and TlHgCl 3 …”

Section: Solid‐state Studiesmentioning

confidence: 99%

Recent advances in linear and nonlinear Raman spectroscopy. Part XIII

Nafie

2019

J Raman Spectroscopy

View full text Add to dashboard Cite

This article is an overview of advances in Raman spectroscopy published in 2018 in the Journal of Raman Spectroscopy (JRS) and, in addition, trends over the past decade across journals that have published papers important to the field of Raman spectroscopy. The trends are based on statistical data of article counts obtained from Clarivate Analytic's Web of Science Core Collection byyear and by subfield of Raman spectroscopy. Coverage is provided for presentations involving Raman spectroscopy at four international conferences this published in JRS in 2018 are highlighted and arragned by topics at the frontier of Raman spectroscopy. Based on these data, presentations, and publications, it is clear that Raman spectroscopy continues as an expanding field of research across a wide range of novel disciplines and applications that provide sensitive photonic information at the molecular level.KEYWORDS advances in Raman spectroscopy, applications of Raman spectroscopy, developments in Raman spectroscopy, review

show abstract

Experimental and theoretical study of Raman scattering spectra of ternary chalcogenides Tl₄HgI₆, Tl₄HgBr₆, and TlHgCl₃

Cited by 7 publications

References 25 publications

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl₂HgGeSe₄ Crystal

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl₂HgGeSe₄ Crystal

Photocatalytic and antibacterial activities of Tl–Hg–I nanocomposites: sonochemical synthesis and characterization

Recent advances in linear and nonlinear Raman spectroscopy. Part XIII

Contact Info

Product

Resources

About

Experimental and theoretical study of Raman scattering spectra of ternary chalcogenides Tl4HgI6, Tl4HgBr6, and TlHgCl3

Cited by 7 publications

References 25 publications

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl2HgGeSe4 Crystal

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl2HgGeSe4 Crystal

Photocatalytic and antibacterial activities of Tl–Hg–I nanocomposites: sonochemical synthesis and characterization

Recent advances in linear and nonlinear Raman spectroscopy. Part XIII

Contact Info

Product

Resources

About

Experimental and theoretical study of Raman scattering spectra of ternary chalcogenides Tl₄HgI₆, Tl₄HgBr₆, and TlHgCl₃

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl₂HgGeSe₄ Crystal

Insights from Experiment and Theory on Peculiarities of the Electronic Structure and Optical Properties of the Tl₂HgGeSe₄ Crystal