Computational Design of Gas Sensors Based on V3S4 Monolayer

Abstract

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.

Janus structures of SMoSe and SVSe compositions with low enthalpy and unusual crystal chemistry

“…The proposed structure 1A 0 is characterized by a distorted trigonal bipyramidal local environment of the TM atom, which should make this structure more metallic because of the degenerated d orbitals. The square-pyramidal environment in 1A 000 with the TM atom on the facet suggests the possibility for the application of this structure for molecular sorption and detection (Chepkasov et al, 2022). We believe that the proposed variety of phases of Janus TMDs in the future can significantly expand the scope of their application.…”

Halogen-Doped Chevrel Phase Janus Monolayers for Photocatalytic Water Splitting

“…Furthermore, several metastable TMD phases have been theoretically proposed, among which are the square-octagonal (S) and disordered square-octagonal (S’) monolayers [ 4 ], another hexagonal H’ phase [ 5 ], and a triclinic-structured A’ phase [ 6 , 7 ]. Moreover, several non-stoichiometric monolayers in the M-X system have been proposed [ 8 , 9 , 10 , 11 ] and some of them successfully fabricated [ 12 , 13 ]. The above indicate the prospects of the search for and investigation of new monolayer structures in the M-X systems that can be produced from non-van der Waals crystals.…”

A Novel Membrane-like 2D A’-MoS2 as Anode for Lithium- and Sodium-Ion Batteries

“…In addition, there is an alternative approach which is the search for new phases of TMDs having less density than H-MoS 2 monolayers because bulk TMDs can exist not only in the hexagonal 2H phase but also in trigonal 1T and rhombohedral 3R polymorphs [38]. Moreover, recent investigations showed that transition-metal chalcogenides can form various monolayered structures [39][40][41][42][43][44].…”