Al and Ti-doped black phosphorus as sensitive materials for adsorption of HF and HS toxic gases: an study.

This study explores the potential of aluminum (Al) and titanium (Ti)-doped black phosphorus (BP) as sensitive materials for detecting and adsorbing toxic gases, hydrogen fluoride (HF) and hydrogen sulfide (HS), using Density Functional Theory (DFT) calculations. The structural, electronic, and optical properties of pristine BP, Al and Ti-doped BP before and after gas adsorption were investigated. Molecular dynamics revealed the thermodynamic stability of all the substrates at room temperature.