First-principles study of metal oxide semiconductors for gas sensing applications: A brief review

Gas sensors are essential devices to detect harmful gases that are present in the environment. Metal oxide semiconductors (MOSs) are used as sensing materials to detect harmful gases. Some of the metal oxides, like ZnO, SnO 2 , WO 3 , NiO, etc. have been used to detect the gases. This paper provides a theoretical study of gas sensing using MOSs. Many programs are available for the theoretical Density Functional Theory (DFT) approach. The theoretical calculation provides many properties about the sensing material, like electronic properties, magnetic properties, charge difference calculation, and Vander wall interaction between the sensing material surface and adsorbing molecule. The nanostructure provides better gas sensing performance due to its high surface-to-volume ratio. This paper is based on the DFT study and provides gas-sensing results using electronic properties.