O-doping effects on the adsorption and detection of acetaldehyde and ethylene oxide on phosphorene monolayer: A DFT investigation

[Display omitted] •The adsorption energy of acetaldehyde and ethylene oxide on phosphorene are increased significantly after doping by O.•The recovery time for the next detection is 2.7 and 5.8 μs, for acetaldehyde and ethylene oxide respectively.•The electronic band gap of the phosphorene nanosheet remained direct after O doping. In this study, density functional theory (DFT) was employed to assess the electronic and structural properties of pristine and O-doped phosphorene nanosheets. The adsorption of acetaldehyde and ethylene oxide was assessed on pristine and O-doped phosphorene monolayers. Acetaldehyde and ethylene oxide exhibit stronger interaction with O-doped rather than pristine phosphorene. The adsorption of acetaldehyde and ethylene oxide on O-doped phosphorene is sufficiently strong to allow a fast recovery time. Moreover, the work function calculations show effective adjustment by selective adsorption of these compounds. Therefore, O-doped phosphorene-based nanomaterials can be used for the detection and sensing.