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    Halogen-doped Chevrel phase Janus monolayers for photocatalytic water splitting / E. V. Sukhanova, N. E. Sagatov, A. S. Oreshonkov [et al.] // Nanomaterials. - 2023. - Vol. 13, Is. 2. - Ст. 368, DOI 10.3390/nano13020368. - Cited References: 85. - The authors acknowledge financial support from the Russian Science Foundation (no. 21-73-20183) . - ISSN 2079-4991
   Перевод заглавия: Гологен-допированные шеврелеподобные монослои со структурой типа "Янус" для фотокаталитического расщепления воды
Кл.слова (ненормированные):
TMDs -- non-van der Waals monolayers -- Mo6S8 -- Mo3S4 -- 2D materials -- exfoliation -- OER -- HER -- nanomaterials
Аннотация: Chevrel non-van der Waals crystals are promising candidates for the fabrication of novel 2D materials due to their versatile crystal structure formed by covalently bonded (Mo6X8) clusters (X–chalcogen atom). Here, we present a comprehensive theoretical study of the stability and properties of Mo-based Janus 2D structures with Chevrel structures consisting of chalcogen and halogen atoms via density functional theory calculations. Based on the analysis performed, we determined that the S2Mo3I2 monolayer is the most promising structure for overall photocatalytic water-splitting application due to its appropriate band alignment and its ability to absorb visible light. The modulated Raman spectra for the representative structures can serve as a blueprint for future experimental verification of the proposed structures.

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Держатели документа:
Laboratory of Acoustic Microscopy, Emanuel Institute of Biochemical Physics of Russian Academy of Sciences, 119334 Moscow, Russia
Laboratory of Phase Transformations and State Diagrams of the Earth’s Matter at High Pressures, Sobolev Institute of Geology and Mineralogy, Siberian Branch of Russian Academy of Sciences, 630090 Novosibirsk, Russia
Laboratory of Molecular Spectroscopy, Kirensky Institute of Physics, Federal Research Center KSC SB RAS, 660036 Krasnoyarsk, Russia
School of Engineering and Construction, Siberian Federal University, 660041 Krasnoyarsk, Russia
Geology Geophysics Department, Novosibirsk State University, 630090 Novosibirsk, Russia

Доп.точки доступа:
Sukhanova, Ekaterina V.; Sagatov, Nursultan E.; Oreshonkov, A. S.; Орешонков, Александр Сергеевич; Gavryushkin, Pavel N.; Popov, Zakhar I.
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Electronic structure and theoretical exfoliation of non-van der Waals carbonates into low-dimensional materials: A case of Y2(CO3)3 / E. A. Kirshneva, L. V. Begunovich, D. R. Engelgardt [et al.] // Comput. Mater. Sci. - 2024. - Vol. 245. - Ст. 113329, DOI 10.1016/j.commatsci.2024.113329. - Cited References: 51. - The Russian part of the team acknowledges the support of the Russian Science Foundation (Project 22-73-10047). L.V.B. would like to thank the Information Technology Center, Novosibirsk State University for providing access to supercomputer facilities and the Irkutsk Supercomputer Center of SB RAS for providing access to HPC-cluster «Akademik V.M. Matrosov» (Irkutsk Supercomputer Center of SB RAS). A.K. and H.Å. thank the National Academic Infrastructure for Supercomputing in Sweden (NAISS) and the Swedish National Infrastructure for Computing (SNIC) at the National Supercomputer Centre of Linköping University partially funded by the Swedish Research Council through grant agreements no. 2022-06725 and no. 2018-05973 . - ISSN 0927-0256. - ISSN 1879-0801
Кл.слова (ненормированные):
Yttrium carbonate -- Optoelectronic properties -- Exfoliation -- DFT
Аннотация: The unique properties of two-dimensional (2D) materials make them highly versatile for a wide range of applications. Recently, low-dimensional structures obtained from bulk non-van der Waals materials have received particular interest. Yttrium carbonate is an example of such materials which hold the potential for creating 2D structures, however, its fundamental properties have been investigated only rarely. In this work, we demonstrate the possibility of obtaining 2D yttrium carbonate with the tengerite-(Y) structure. The electronic and optical properties of both bulk and two-dimensional Y2(CO3)3·2H2O are investigated using the PBE and HSE06 functionals. While the bulk material is predicted with a bandgap of 7.06 eV at the HSE06 level, the 2D Y2(CO3)3·2H2O material possesses a bandgap of, untypically, 0.4 eV narrower than the bulk material due to surface effects and different stoichiometry. The optical properties reveal that both the bulk and 2D forms are transparent in the visible and near-UV regions positioning them as promising candidates for various optical applications including doping-induced luminescent devices.

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Держатели документа:
School of Petroleum and Natural Gas Engineering, Siberian Federal University, 660041 Krasnoyarsk, Russia
Institute of Chemistry and Chemical Technology, Siberian Branch of the Russian Academy of Sciences, Krasnoyarsk 660036, Russia
Kirensky Institute of Physics, Federal Research Center KSC SB RAS, Akademgorodok, 660036 Krasnoyarsk, Russia
International Research Center of Spectroscopy and Quantu – quantum confiment due m Chemistry - IRC SQC, Siberian Federal University, 660041 Krasnoyarsk, Russia
Department of Chemistry, College of Natural Sciences, Kyungpook National University, 80 Daehak-ro, Buk-gu, Daegu 41566, South Korea
Division of Physical and Inorganic Chemistry, Institute of Non-ferrous Metals, Siberian Federal University, 79 Svobodny pr., 660041 Krasnoyarsk, Russia
Department of Physics and Astronomy, Uppsala University, Box 516, SE-751 20 Uppsala, Sweden

Доп.точки доступа:
Kirshneva, E. A.; Begunovich, L. V.; Бегунович, Людмила Витальевна; Engelgardt, D. R.; Saikova, S. V.; Agren, H.; Kuklin, A. V.
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