In this letter, we perform a first-principles study on the adsorption performance of the InP3 monolayer upon three SF6 decomposed species, including SO2, SOF2, and SO2F2, to investigate its potential as a resistance-type, optical or field-effect transistor gas sensor. Results indicate that the InP3 monolayer exhibits strong chemisorption upon SO2 but weak physisorption upon SO2F2. The most admirable adsorption behavior is upon SOF2, which provides a favorable sensing response (-19.4%) and recovery property (10.4 s) at room temperature as a resistance-type gas sensor. A high response of 180.7% upon SO2 and a poor one of -1.9% upon SO2F2 are also identified, which reveals the feasibility of the InP3 monolayer as a resistance-type sensor for SO2 detection with recycle use via a heating technique to clean the surface. Moreover, the InP3 monolayer is a promising optical sensor for SO2 detection due to the obvious changes in adsorption peaks within the range of ultraviolet and is a desirable field-effect transistor sensor for selective and sensitive detection of SO2 and SOF2 given the evident changes of Q T and E g under the applied electric field.
© 2021 The Authors. Published by American Chemical Society.