Volatile organic compounds (VOCs), namely, acetone, ethanol,
acetonitrile,
2-propanol, isoprene, and toluene exhaled in human breath act as potential
biomarkers for the identification of certain physiological disorders.
This work investigates the sensing capability of two-dimensional Sc2CO2 MXene nanosheets toward these VOCs using first-principles
density functional theory calculations. Since carbon dioxide and water
vapor persist in the exhaled breath, their interaction with Sc2CO2 as interferent species is examined too. It
is found that 2-propanol (−0.63 eV), ethanol (−0.59
eV), and acetonitrile (−0.51 eV) show higher interaction with
the Sc2CO2. Meanwhile, the chemiresistive sensorial
behavior has been examined, and it is revealed that Sc2CO2 is highly sensitive to acetonitrile (50.20%). Both
ethanol (1.03 × 10–3 s) and 2-propanol (5.24
× 10–3 s) have a fast recovery at room temperature.
Alternatively, the change in work function of Sc2CO2 nanosheets on adsorption of VOC biomarkers has been examined.
The corresponding results have proved that the work function-based
Sc2CO2 sensor is sensitive to physisorbed species
like toluene (47.62%) and isoprene (37.83%) that are not quantifiable
using the chemiresistive sensing mechanism. Overall, our research
predicts that the Sc2CO2 MXene nanosheet can
be utilized as a dual-mode sensor to detect potential VOC biomarkers
in the exhaled breath. Also, our results will assist the experimentalists
in designing MXene nanosheet-based room-temperature sensors as point-of-care
breathalyzers for disease diagnosis.