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.
Highlights
IntroductionThe gas-sensing system is important in various applications including industrial pollutant gas leakage detection, environmental monitoring, medical care, food industry, etc
We found that the V3 S4 monolayer exists in an antiferromagnetic ground state and shows semiconducting behavior with a band gap of 0.36 eV
These features signal that the V3 S4 monolayer can be used as a gas sensor for different gas agents
Summary
The gas-sensing system is important in various applications including industrial pollutant gas leakage detection, environmental monitoring, medical care, food industry, etc. Nanomaterials show great performance in this field of technology [2]. The most effective materials for gas sensing belong to the groups of metal-organic frameworkbased nanostructured materials [3,4] and low-dimensional materials [5,6]. Another type of sensor is based on magnonic sensors with the presence of magnetic nanoparticles [7] and two-dimensional materials [1,8] and it seems to be promising for further development
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