Computational Design of Gas Sensors Based on V<sub>3</sub>S<sub>4</sub> Monolayer
Ilya V. Chepkasov,
Ekaterina V. Sukhanova,
Alexander G. Kvashnin,
Hayk A. Zakaryan,
Misha A. Aghamalyan,
Yevgeni Sh. Mamasakhlisov,
Anton M. Manakhov,
Zakhar I. Popov,
Dmitry G. Kvashnin
Affiliations
Ilya V. Chepkasov
Center for Energy Science and Technology, Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30, bld. 1, 121205 Moscow, Russia
Ekaterina V. Sukhanova
Emanuel Institute of Biochemical Physics RAS, 4 Kosygin Street, 119334 Moscow, Russia
Alexander G. Kvashnin
Center for Energy Science and Technology, Skolkovo Institute of Science and Technology, Bolshoy Boulevard 30, bld. 1, 121205 Moscow, Russia
Hayk A. Zakaryan
Computational Materials Science Laboratory at the Center of Semiconductor Devices and Nanotechnology, Yerevan State University, 1 Alex Manoogian St., Yerevan 0025, Armenia
Misha A. Aghamalyan
Computational Materials Science Laboratory at the Center of Semiconductor Devices and Nanotechnology, Yerevan State University, 1 Alex Manoogian St., Yerevan 0025, Armenia
Yevgeni Sh. Mamasakhlisov
Department of Molecular Physics, Yerevan State University, 1 Alex Manoogian St., Yerevan 0025, Armenia
Anton M. Manakhov
Aramco Innovations LLC, Aramco Research Center, 119234 Moscow, Russia
Zakhar I. Popov
Emanuel Institute of Biochemical Physics RAS, 4 Kosygin Street, 119334 Moscow, Russia
Dmitry G. Kvashnin
Emanuel Institute of Biochemical Physics RAS, 4 Kosygin Street, 119334 Moscow, Russia
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.
