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Вид документа : Статья из журнала
Шифр издания :
Автор(ы) : Sukhanova, Ekaterina V., Sagatov, Nursultan E., Oreshonkov A. S., Gavryushkin, Pavel N., Popov, Zakhar I.
Заглавие : Halogen-doped Chevrel phase Janus monolayers for photocatalytic water splitting
Место публикации : Nanomaterials. - 2023. - Vol. 13, Is. 2. - Ст.368. - ISSN 20794991 (eISSN), DOI 10.3390/nano13020368
Примечания : Cited References: 85. - The authors acknowledge financial support from the Russian Science Foundation (no. 21-73-20183)
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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Вид документа : Статья из журнала
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Автор(ы) : Kirshneva E. A., Begunovich L. V., Engelgardt D. R., Saikova S. V., Agren H., Kuklin A. V.
Заглавие : Electronic structure and theoretical exfoliation of non-van der Waals carbonates into low-dimensional materials: A case of Y2(CO3)3
Колич.характеристики :5 с
Место публикации : Comput. Mater. Sci. - 2024. - Vol. 245. - Ст.113329. - ISSN 09270256 (ISSN), DOI 10.1016/j.commatsci.2024.113329. - ISSN 18790801 (eISSN)
Примечания : 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
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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Вид документа : Статья из журнала
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Автор(ы) : Saikova S. V., Pavlikov A. Yu., Nemkova D. I., Samoilo A. S., Karpov D. V., Karacharov A. A., Novikova S. A., Ivanenko T. Yu., Volochaev M. N., Zeer G. M., Zhang Ye, Mikhlin Yu. L., Agren H., Kuklin A. V.
Заглавие : Challenges in liquid-phase exfoliation of non-van der Waals Cr2S3
Место публикации : ACS Omega. - 2024. - Vol. 9, Is. 47. - P.46762-46772. - ISSN 24701343 (eISSN), DOI 10.1021/acsomega.4c02452
Примечания : Cited References: 72. - The Russian team acknowledges the support of Projects FWES-2021-0014 and RSF 22-13-00321. The authors acknowledge that facilities of the Krasnoyarsk Regional Research Equipment Center of SB RAS were employed in the work. The authors acknowledge Fedorenko A.D. for measuring the spectra of samples using X-ray photoelectron spectroscopy (XPS) techniques (Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, Novosibirsk, Russia)
Аннотация: Two-dimensional (2D) chromium(III) sulfide has recently attracted increased attention from researchers due to its interesting electronic and magnetic properties and has great potential for application in spintronics and optoelectronics to create sensitive photodetectors. However, the synthesis of 2D Cr2S3 crystals is still a challenging task. At present, the mainly used method is vapor deposition, which is a poorly scalable, time-consuming, and expensive process. In this study, liquid-phase exfoliation of bulk chromium sulfide in different solvents (dimethyl sulfoxide (DMSO) and N-Methyl-2-pyrrolidone (NMP)) is demonstrated. It was found that exfoliation using an ultrasonic device with a titanium probe in both solvents produced Cr2S3 nanosheets with lateral dimensions ranging from 40 to 200 nm and thicknesses of about 10–15 nm (~6–10 unit cells). Experiments have shown that under liquid-phase exfoliation (LPE) conditions, partial degradation and oxidation of solvents are observed, which has a significant effect on the exfoliation of chromium sulfide. In particular, it leads to partial hydrolysis and oxidation of 2D Cr2S3, as well as adsorption of solvent degradation and polymerization products on its surface, and affects the properties of the obtained material. These observations seem to be important in view of the further use of NMP and DMSO for the exfoliation of bulk nonlayered van der Waals crystals by LPE. A new understanding of the exfoliation process of non-van der Waals compounds based on the chemical interaction between the dispersion medium and the dispersed phase is proposed.
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Вид документа : Статья из журнала
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Автор(ы) : Oreshonkov A. S., Denisenko Yu. G., Azarapin N. O., Voronin A. S., Chernodubov D. A., Evlashin S. A., Volochaev M. N., Nemtsev I. V., Molokeev M. S., Glukhova P. O., Kuular A. A., Maslakov K. I., Sukhanova E. V., Muller-Buschbaum K., Popov Z. I.
Заглавие : Synthesis of MoSSe and WSSe via direct ampule method: Exploring structural and electronic properties, liquid exfoliation and electrocatalytic performance for hydrogen production
Колич.характеристики :10 с
Место публикации : J. Alloys Compd. - 2025. - Vol. 1028. - Ст.180642. - ISSN 09258388 (ISSN), DOI 10.1016/j.jallcom.2025.180642. - ISSN 18734669 (eISSN)
Примечания : Cited References: 62. - A.S. Oreshonkov, M.N. Volochaev and I.V. Nemtsev thank for support the state assignment of Kirensky Institute of Physics (No FWES-2024–0003). Yu.G. Denisenko, N.O. Azarapin, M.S. Molokeev and P.O. Glukhova thank for support the state assignment of University of Tyumen (FEWZ-2024-0052). The authors thank Thomas Schäfer (University of Giessen) for his invaluable assistance in developing the synthesis modes. K.I. Maslakov acknowledges support from the Lomonosov Moscow State University Program of Development for providing access to the XPS facility. The authors are grateful to the Joint Supercomputer Center and the Information Technology Centre of Novosibirsk State University. The SEM and TEM measurements were performed at Krasnoyarsk Regional Center of Research Equipment of Federal Research Center "Krasnoyarsk Science Center SB RAS". This work was partially performed using resources of the Research Resource Center "Natural Resource Management and Physico-Chemical Research" (University of Tyumen)
Аннотация: Since catalytically active materials require special synthesis conditions, which cause difficulty in scaling, it is necessary to develop new lightweight scalable approaches for industrial applications. The most obvious way is to use elementary components to fabricate complex structures. In our work, we used a fundamental ampoule synthesis method to produce MSSe (M = Mo, W) powders with a homogeneous random distribution of chalcogen atoms. The synthesized samples exhibit P63/mmc space group indicating the existence of 2?H phase which was proved by comprehensive experimental and theoretical analysis and demonstrates rational characteristics in the hydrogen evolution reaction. The Tafel slopes for synthesized MoSSe and WSSe are 93 and 86?mV/dec, respectively. Moreover, the MSSe samples demonstrate the same catalytic activity in the hydrogen evolution reaction as the samples subjected to ultrasonic treatment in N-Methyl-2-pyrrolidone, with Tafel slopes of 92 and 88?mV/dec for MoSSe and WSSe, respectively.
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