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

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.