Pristine and Cu decorated hexagonal InN monolayer, a promising candidate to detect and scavenge SF6 decompositions based on first-principle study

Highlights: • Cu atom prefers to be adsorbed on the T_N site of the pristine InN monolayer. • Cu adatom can adjust the chemical interactions between InN monolayer and different gas molecule. • The desorption time and change of the conductivity was evaluated for future application in gas sensor or adsorbent. - Abstract: We carried out the first-principle study of four types of SF₆ decompositions adsorbed on pristine and Cu atom decorated hexagonal InN monolayer. The adsorption structures, adsorption energy, electron transfer, band structure, density of states and desorption properties were discussed to evaluate the possible application of InN monolayer in field of adsorbent and gas sensor. The results revealed that the pristine InN monolayer has the largest adsorption energy to SO₂ with evident chemical interactions. The introduction of Cu adatom on InN monolayer significantly enhanced the chemical interactions between the InN monolayer and the SO₂, SOF₂, SO₂F₂ gas molecule but declined the adsorption energy of HF. We also investigated the electronic properties of all adsorption configurations and estimated the desorption time of every gas molecule from pristine and Cu decorated InN monolayer to evaluate the potential application in noxious gas detecting and scavenging in gas insulated switch-gear (GIS).