Abstract
[Display omitted]
•Theoretical calculations are applied to study the interaction between CaO nanocage and AP molecule.•Structural and electronic properties of CaO nanocage after AP molecule adsorption was reported.•Using Bader charge transfer and adsorption energy, the adsorption of AP molecule on CaO nanocage is studied.•The results suggest that CaO nanocage is a prominent sensing material for AP molecule.
In this paper, the reactivity and sensitivity of a pristine calcium oxide (CaO) nanocge are scrutinized towards aluminum phosphide (AP) molecule through calculations based on density functional theory (DFT). The AP molecule is strongly adsorbed onto the CaO nanocage through its P atom with an adsorption energy of approximately −39.75 kcal/mol. Band gap (Eg) of the CaO nanocage decreases from 4.67 to 3.39 eV following the adsorption of the AP molecule, which increased the electrical conductivity. Moreover, the work function of the CaO nanocage is impacted to a great extent, which causes a change in the field electron emission. Finally, it is anticipated that the recovery time will be approximately 573 ms for desorption of the AP molecule from the CaO nanocage surface. The results indicate that the CaO nanocage might be employed as an encouraging sensor in detecting the AP molecule.