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Article

Computational Design of Gas Sensors Based on V3S4 Monolayer

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Center for Energy Science and Technology, Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30, bld. 1, 121205 Moscow, Russia
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Emanuel Institute of Biochemical Physics RAS, 4 Kosygin Street, 119334 Moscow, Russia
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Computational Materials Science Laboratory at the Center of Semiconductor Devices and Nanotechnology, Yerevan State University, 1 Alex Manoogian St., Yerevan 0025, Armenia
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Department of Molecular Physics, Yerevan State University, 1 Alex Manoogian St., Yerevan 0025, Armenia
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Department of Materials Technology and Structure of Electronic Technique, Russian-Armenian University, 123 Hovsep Emin St., Yerevan 0051, Armenia
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Aramco Innovations LLC, Aramco Research Center, 119234 Moscow, Russia
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Author to whom correspondence should be addressed.
Academic Editors: Filippo Giannazzo and Ivan Shtepliuk
Nanomaterials 2022, 12(5), 774; https://doi.org/10.3390/nano12050774
Received: 2 February 2022 / Revised: 17 February 2022 / Accepted: 22 February 2022 / Published: 25 February 2022
(This article belongs to the Topic Advances and Applications of 2D Materials)
Novel magnetic gas sensors are characterized by extremely high efficiency and low energy consumption, therefore, a search for a two-dimensional material suitable for room temperature magnetic gas sensors is a critical task for modern materials scientists. Here, we computationally discovered a novel ultrathin two-dimensional antiferromagnet V3S4, which, in addition to stability and remarkable electronic properties, demonstrates a great potential to be applied in magnetic gas sensing devices. Quantum-mechanical calculations within the DFT + U approach show the antiferromagnetic ground state of V3S4, which exhibits semiconducting electronic properties with a band gap of 0.36 eV. A study of electronic and magnetic response to the adsorption of various gas agents showed pronounced changes in properties with respect to the adsorption of NH3, NO2, O2, and NO molecules on the surface. The calculated energies of adsorption of these molecules were −1.25, −0.91, −0.59, and −0.93 eV, respectively. Obtained results showed the prospective for V3S4 to be used as effective sensing materials to detect NO2 and NO, for their capture, and for catalytic applications in which it is required to lower the dissociation energy of O2, for example, in oxygen reduction reactions. The sensing and reducing of NO2 and NO have great importance for improving environmental protection and sustainable development. View Full-Text
Keywords: 2D; nanomaterials; vanadium chalcogenides; monolayer; gas sensor; dft 2D; nanomaterials; vanadium chalcogenides; monolayer; gas sensor; dft
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MDPI and ACS Style

Chepkasov, I.V.; Sukhanova, E.V.; Kvashnin, A.G.; Zakaryan, H.A.; Aghamalyan, M.A.; Mamasakhlisov, Y.S.; Manakhov, A.M.; Popov, Z.I.; Kvashnin, D.G. Computational Design of Gas Sensors Based on V3S4 Monolayer. Nanomaterials 2022, 12, 774. https://doi.org/10.3390/nano12050774

AMA Style

Chepkasov IV, Sukhanova EV, Kvashnin AG, Zakaryan HA, Aghamalyan MA, Mamasakhlisov YS, Manakhov AM, Popov ZI, Kvashnin DG. Computational Design of Gas Sensors Based on V3S4 Monolayer. Nanomaterials. 2022; 12(5):774. https://doi.org/10.3390/nano12050774

Chicago/Turabian Style

Chepkasov, Ilya V., Ekaterina V. Sukhanova, Alexander G. Kvashnin, Hayk A. Zakaryan, Misha A. Aghamalyan, Yevgeni S. Mamasakhlisov, Anton M. Manakhov, Zakhar I. Popov, and Dmitry G. Kvashnin. 2022. "Computational Design of Gas Sensors Based on V3S4 Monolayer" Nanomaterials 12, no. 5: 774. https://doi.org/10.3390/nano12050774

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