Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
Halogen-Doped Chevrel Phase Janus Monolayers for Photocatalytic Water Splitting. / Sukhanova, Ekaterina V; Sagatov, Nursultan E; Oreshonkov, Aleksandr S и др.
в: Nanomaterials, Том 13, № 2, 368, 16.01.2023.Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование
}
TY - JOUR
T1 - Halogen-Doped Chevrel Phase Janus Monolayers for Photocatalytic Water Splitting
AU - Sukhanova, Ekaterina V
AU - Sagatov, Nursultan E
AU - Oreshonkov, Aleksandr S
AU - Gavryushkin, Pavel N
AU - Popov, Zakhar I
N1 - Funding: The authors acknowledge financial support from the Russian Science Foundation (no. 21-73-20183).
PY - 2023/1/16
Y1 - 2023/1/16
N2 - 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.
AB - 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.
UR - https://www.scopus.com/record/display.uri?eid=2-s2.0-85146739017&origin=inward&txGid=9cccff5cebdc49eaa4af22a94065620b
UR - https://www.mendeley.com/catalogue/d336f5b6-08d7-3fa3-bc9c-764822b77abf/
U2 - 10.3390/nano13020368
DO - 10.3390/nano13020368
M3 - Article
C2 - 36678120
VL - 13
JO - Nanomaterials
JF - Nanomaterials
SN - 2079-4991
IS - 2
M1 - 368
ER -
ID: 43625115