Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2021

Идентификатор DOI: 10.1002/ejic.202100292

Ключевые слова: complex sulfides, density functional calculations, dta, polychalcogenides, rare earths

Аннотация: In the present work, we report on the synthesis of Sc2S3, ScCuS2 and BaScCuS3 powders using a method based on oxides sulfidation and modification of their properties. The crystal structures and morphology of samples are verified by XRD and SEM techniques. Thermal stability has been studied by DTA which has revealed that Sc2S3 decomposes to ScS through melting at 1877 K. ScCuS2 and BaScCuS3 melt incongruently at temperatures of 1618 K and 1535 K, respectively. The electronic structure calculations show that the investigated compounds are semiconductors with indirect band gap (E-g). According to the diffuse reflection spectroscopy, Sc2S3, ScCuS2 and BaScCuS3 are wide-bandgap semiconductors featured the E-g values of 2.53 eV, 2.05 eV and 2.06 eV, respectively. The band gap decreases with the introduction of copper (I) and barium cations into the crystal structure of the compounds. Variation of local structure has been verified by Raman and infrared spectroscopy. The calculated vibrational modes of ScCuS2 correspond to CuS4 and Sc-S layer vibrations, even though ScS6 octahedra-like structural units can be found in the structure.

Журнал: EUROPEAN JOURNAL OF INORGANIC CHEMISTRY

Выпуск журнала: Vol. 2021, Is. 33

Номера страниц: 3355-3366

ISSN журнала: 14341948

Место издания: WEINHEIM

Издатель: WILEY-V C H VERLAG GMBH

• Azarapin Nikita O. (Tyumen State Univ, Dept Inorgan & Phys Chem, Tyumen 625003, Russia)
• Oreshonkov Aleksandr S. (RAS, Fed Res Ctr KSC SB, Lab Mol Spect, Krasnoyarsk 660036, Russia)
• Razumkova Illaria A. (Tyumen State Univ, Dept Inorgan & Phys Chem, Tyumen 625003, Russia)
• Aleksandrovsky Aleksandr S. (Siberian Fed Univ, Sch Engn & Construct, Krasnoyarsk 660041, Russia; RAS, Fed Res Ctr KSC SB, Kirensky Inst Phys, Krasnoyarsk 660036, Russia; Siberian Fed Univ, Inst Nanotechnol Spect & Quantum Chem, Krasnoyarsk 660041, Russia)
• Maximov Nikolai G. (RAS, Fed Res Ctr KSC SB, Inst Chem & Chem Technol, Krasnoyarsk 660041, Russia)
• Leonidov Ivan I. (Russian Acad Sci, Ural Branch, Inst Solid State Chem, Ekaterinburg 620990, Russia)
• Shestakov Nikolai P. (RAS, Fed Res Ctr KSC SB, Lab Mol Spect, Krasnoyarsk 660036, Russia)
• Andreev Oleg V. (Tyumen State Univ, Dept Inorgan & Phys Chem, Tyumen 625003, Russia; Russian Acad Sci, Ural Branch, Inst Solid State Chem, Ekaterinburg 620990, Russia)

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