Application of DFT to MOS gas sensors: A review of sensing mechanisms

초록

Metal oxide semiconductor (MOS) gas sensors are widely studied for their high sensitivity, rapid response, and low cost. Advancing these devices requires a clear understanding of the underlying sensing mechanisms. Density functional theory (DFT) offers a powerful route to predict and interpret sensor behavior by linking atomistic interactions to measurable responses. This review summarizes the sensing properties of MOS gas sensors and the key DFT-derived descriptors used to analyze them. It then delineates three representative mechanisms, namely the "adsorbed oxygen model," the "lattice oxygen model," and the "direct adsorption model," and explains how DFT modeling and interpretation strategies should be adapted to the dominant mechanism. By organizing DFTbased approaches by sensing mechanism, the review provides a structured framework that connects computation with experiment and offers insights to guide future research on the design and analysis of MOS gas sensors.

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