DFT study of adsorption and potential detection of carbonyl fluoride on B-doped aluminum nitride nanosheets

• DFT calculations suggest chemisorption of COF 2 on pristine and B-doped AlNNS . • New overlaps populations are computed between COF 2 and pristine/doped surfaces. • DOS analysis shows important energy gap variations for B-AlNNS after COF 2 exposition. • Work function of B-AlNNS changes after gas adsorption , enabling potential COF 2 detection. Carbonyl fluoride (COF 2 ) is a decomposition product that can be used to find failures in gas-insulated switchgear equipment. In this study, we applied Density Functional Theory (DFT) calculations to examine the suitability of pristine and boron-doped aluminum nitride nanosheets (AlNNS) for COF 2 adsorption and sensing applications. Our investigation suggested a dissociative COF 2 adsorption on pristine AlNNS , resulting in important adsorption energy (–2.19 eV), the releasing of a fluorine atom from the molecule and formation of new C–N, O–Al and F–Al bonds. Two preferential chemisorption geometries were achieved on the B-doped N-vacancy monolayer (B-vN-AlNNS), with adsorption energies of –1.04 and –3.44 eV. In the first geometry, only an O–B bond was formed, whereas in the another one similar interactions as in COF 2 /AlNNS took place. Furthermore, we analyzed the evolution of electronic properties in order to evaluate the performance of these nanosheets for COF 2 detection purposes. Our results showed significant modifications in both energy gap and work function only after COF 2 adsorption on B-vN-AlNNS. Finally, charge transfer analysis revealed electron exchange from the studied surfaces to the gas molecule. These findings suggest that B-doped AlNNS exhibits good performance for COF 2 detection, and could encourage further experimental research to develop efficient sensing materials.