Multiscale design of metal oxide semiconductor gas sensors: A DFT-driven perspective on structure–property–function relationships
Tangirbergen A. Yergaliuly G. Wang Y. Tsoukalas L. Mentbayeva A. Soltabayev B.
October 2025Elsevier Ltd
Materials and Design
2025#258
Metal oxide semiconductor (MOS) gas sensors have garnered significant attention due to their high sensitivity, selectivity, and long-term reliability in detecting harmful gases. Density Functional Theory (DFT) has become a crucial tool for investigating gas adsorption at the atomic level, enabling researchers to optimize material characteristics for improved sensor performance. This review explores both the theoretical foundations and real-world applications of DFT in the context of MOS-based gas sensors, focusing on widely studied materials such as ZnO, TiO2, and SnO2. It examines how these semiconductors interact with oxidizing gases like O2 and NO2, as well as reducing gases such as H2, CO, and NH3. The influence of factors like doping, heterostructure formation, and surface modification on sensor selectivity and response is thoroughly analyzed. Despite progress, several challenges remain, including accurately differentiating between physisorption and chemisorption, modeling realistic conditions (e.g., humidity and temperature), and addressing computational limitations. Future research should prioritize integrating DFT insights with experimental data, leveraging machine learning approaches, and refining theoretical models to support practical applications. Overall, this review provides a roadmap for advancing MOS gas sensors toward enhanced capabilities in environmental monitoring, industrial safety, and healthcare diagnostics.
Design of sensor , DFT , Function of materials , Modelling , MOS
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Advanced Sensors Laboratory, National Laboratory Astana, Nazarbayev University, Astana, Kazakhstan
Department of Chemical and Materials Engineering, School of Engineering and Digital Sciences, Nazarbayev University, Astana, Kazakhstan
Eurasian National University by L.N.Gumilyov, Astana, Kazakhstan
School of Nuclear Engineering, Purdue University, West Lafayette, IN, United States
Advanced Sensors Laboratory
Department of Chemical and Materials Engineering
Eurasian National University by L.N.Gumilyov
School of Nuclear Engineering
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