Adsorption of water on the pristine and defective semiconducting 2D CrPX3 monolayers (X: S, Se)

The effect of vacancy and water adsorption on the electronic structure of semiconducting 2D trichalcogenide material CrPX3 (X: S, Se) is studied using state-of-the-art density functional theory (DFT) approach. It is found that chalcogen vacancies play a minor role on the electronic structure of CrPX3 in the vicinity of the Fermi level leading to the slightly reduced band gap for these materials, however, inducing strongly localised defect states which are placed in the energy gap formed by the valence band states. Our DFT calculations show that the interaction of water molecules with CrPX3, pristine and defective, can be described as physisorption and the adsorption energy for H2O is insensitive to the difference between pristine and chalcogen-defective surface of trichalcogenide material. These results are the first steps for the theoretical description of the ambient molecules interaction with 2D semiconducting CrPX3 material, that is important for its future experimental studies and possible applications.