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Sensing capabilities of ultrathin BaTiO3 nanostructures toward carbon oxides based on optical signals from the theoretical perspective

There is a continuous pursuit for affordable and effective gas sensors due to the significant amount of carbon oxide gases in both our environment and industry. In this work, we pro- pose the detection of optical signals from ultrathin BaTiO3 nanostructures as the basis for carbon oxide gas sensing. We simulate the sensitivity of the electrical and optical properties of the ultrathin BaTiO3 nanostructure with respect to multiple adsorption sites on the (001)-BaTiO3 surface using density functional theory. Significant changes in the optical activity, including absorption, reflection and EELS spectra, are detected. An insight into the physical and chemical nature of the processes at the nano-scale improves our understanding of the sensing mechanism.At the same time, the results could open the door to new, simple-to-use but reliable sensor designs.

BaTiO3, Sensing, CO2, CO, Optical properties

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