Iridium (Ir) and osmium (Os) modified BP/BSe heterostructures as promising nanoscale molecule sensors for detection of H2S, SO2F2 and SOF4 gases: a DFT outlook
Abstract
A density functional theory approach was utilized to gain insights into the electronic properties and optimized structures of the novel Ir and Os modified BP/BSe heterostructures as gas sensing substrates for the detection of H2S, SO2F2 and SOF4 molecules. The band gap of 1.20 eV represents the excellent semiconducting properties of the BP/BSe heterostructure. The formation energies for the most stable structures of Ir and Os modified BP/BSe systems were calculated to be −3.17 eV and −1.92 eV, respectively, indicating the significant geometric stability of the studied heterostructures. The optimized Ir–Se and Os–Se bond lengths were measured to be 2.51 Å and 2.46 Å, respectively. The considered H2S, SO2F2 and SOF4 molecules were strongly chemisorbed on the Ir modified BP/BSe heterostructures. The highest adsorption energy of −2.97 eV was observed for SO2F2 molecules, which show dissociative adsorption with S–F bond cleavage. The newly formed Ir–F bond lengths were calculated to be 1.98 Å. The important objective of this research is to design an innovative BP/BSe heterostructure based sensor device for the detection of H2S, SO2F2 and SOF4 molecules.