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 pr

SUBMITTER: Chepkasov IV 

PROVIDER: S-EPMC8912300 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature