Sc doped arsenene as adsorbent for the detection and removal of SF6 decomposition gases: A DFT study.

[Display omitted] • Doping of transition metal (Sc, Ti, V, Cr, Mn, Fe, Co and Ni) atoms in α and β phase arsenene is studied. • Adsorption of SF 6 decomposition gases on pristine and Sc doped arsenene is comprehensively investigated. • Sc dopant can adjust the interactions between arsenene monolayer and different gases. • Sensor properties of pristine and Sc doped arsenene are analyzed. • Sc doped arsenene can be applied as SF 6 decomposition gases sensor or adsorbent. Arsenene has two stable allotropes, phosphorene-like puckered structure (α-As) and phosphorene-like buckled structure (β-As), showing potential prospects in gas sensing. In this work, we systematically investigate the pristine and metal-atom-doped arsenene as potential adsorbate candidates of three SF 6 decomposition products (SO 2 , SOF 2 and SO 2 F 2) based on first-principles theory. Our results reveal pristine arsenene, α-As and β-As, has poor detecting performance due to the relatively weak interaction toward gas molecules. After introducing transition metal dopants (TM = Sc, Ti, V, Cr, Mn, Fe, Co and Ni) on arsenene, Sc doped systems show the strongest structural stability. Analysis results of adsorption energies and electronic properties indicate that Sc doped α-As monolayer possesses quite strong adsorption behaviors towards SO 2 and SOF 2 , while the similar strong adsorption behaviors are found in Sc doped β-As for the three gases, which makes it possible to develop monolayer arsenene-based adsorbent to remove the polluted gases in SF 6 insulation devices. Therefore, our research shows that Sc doped arsenene is a novel potential adsorbate material that can be used to evaluate SF 6 insulation devices' working status. [ABSTRACT FROM AUTHOR]