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Evolution of Structural, Thermal, Optical, and Vibrational Properties of Sc 2 S 3 , ScCuS 2 , and BaScCuS 3 Semiconductors
Author(s) -
Azarapin Nikita O.,
Oreshonkov Aleksandr S.,
Razumkova Illaria A.,
Aleksandrovsky Aleksandr S.,
Maximov Nikolai G.,
Leonidov Ivan I.,
Shestakov Nikolai P.,
Andreev Oleg V.
Publication year - 2021
Publication title -
european journal of inorganic chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.667
H-Index - 136
eISSN - 1099-0682
pISSN - 1434-1948
DOI - 10.1002/ejic.202100292
Subject(s) - chemistry , band gap , raman spectroscopy , semiconductor , crystal structure , infrared spectroscopy , octahedron , thermal stability , infrared , spectroscopy , crystallography , direct and indirect band gaps , molecular vibration , barium , crystal (programming language) , analytical chemistry (journal) , inorganic chemistry , molecule , optics , materials science , optoelectronics , programming language , physics , organic chemistry , chromatography , quantum mechanics , computer science
In the present work, we report on the synthesis of Sc 2 S 3 , ScCuS 2 and BaScCuS 3 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 Sc 2 S 3 decomposes to ScS through melting at 1877 K. ScCuS 2 and BaScCuS 3 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, Sc 2 S 3 , ScCuS 2 and BaScCuS 3 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 ScCuS 2 correspond to CuS 4 and Sc−S layer vibrations, even though ScS 6 octahedra‐like structural units can be found in the structure.