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چکیده
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In this study, we examine the adsorption of sulfur-containing pollutant gases, specifcally H2S, SO2, and CS2, on a pentagonal BCP nanosheet (referred to as penta-BCP) using periodic density functional theory. The fndings 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
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