Molecular Interactions of MeOH and EtOH with Black Phosphorus Monolayer: A Periodic Density Functional Study

The adsorption properties of black phosphorus monolayer (BPML) nanostructure toward methanol and ethanol were investigated using periodic density functional theory calculations. Despite the subtle in-plane distortions, the integrity of the BPML nanostructure was preserved. All complexes revealed interactions of pure electrostatic nature as evinced by the LOL and QTAIM data. The band gap was slightly enlarged, and both valence and conduction bands moved upward upon the detection of both alcohols. These observations implied that the perfect surface of the semiconductor could be considered a work function sensor for the alcohol molecules. The adsorption energy ranged from –0.13 to –0.36 eV, with ethanol presenting relatively stronger physisorption.