Adsorption capability and sensitivity of a pentagonal BCP nanosheet toward S-containing pollutant gases: a DFT outlook

In this study, we examine the adsorption of sulfur-containing pollutant gases, specifically H₂S, SO₂, and CS₂, on a pentagonal BCP nanosheet (referred to as penta-BCP) using periodic density functional theory. The findings demonstrate that the presence of adsorbed H₂S, SO₂, and CS₂ gases on a penta-BCP sheet leads to a decrease in the band gap by 24.39, 26.79, and 33.98% respectively. The adsorption energy values for the most stable complexes of H₂S/penta-BCP, SO₂/penta-BCP, and CS₂/penta-BCP are − 0.722, − 1.073, and − 0.619 eV respectively. Additionally, the calculated recovery time at 300 K for the relevant complexes without radiation is 1.42 s for H₂S/penta-BCP and 0.026 s for CS₂/penta-BCP. Furthermore, the impact of sulfur-containing gases on the transmission characteristics of the penta-BCP nanosheet has been investigated through current–voltage analyses. These analyses provide conclusive evidence supporting the potential use of penta-BCP nanosheet as a substrate for adsorbing and sensing sulfur-containing gases.