Adsorption of CO and NO molecules on pristine, vacancy defected and doped graphene-like GaN monolayer: A first-principles study

In order to study the novel gas detection or sensing applications of gallium nitride monolayer (GaN-ML), we mainly focused on the structural, energetic, electronic and magnetic properties of toxic gas molecules (CO, NO) adsorbed on pristine, single vacancy (N-vacancy, Ga-vacancy) defected, and metals (Al, Fe, Pd and Pt) doped GaN-ML using density functional theory (DFT-D2 method) in this work. The calculations demonstrate that pristine GaN-ML is extremely insensitive to CO and NO together with the existence of a weak physisorption nature due to small adsorption energy, charge transfer, and long adsorption distance. It is found that both N-vacancy defected GaN-ML and Fe-doped GaN-ML can significantly increase the adsorption energy and charge transfer for CO. The CO adsorption induces the metallic characteristics of N-vacancy GaN-ML to be converted to the half-metallic characteristics together with 100% spin polarization, and it also drastically changes the magnetic moment, implying that N-vacancy GaN-ML exhibits excellent sensitivity to CO. However, Fe-doped GaN-ML is not conducive to CO detection. Moreover, N-vacancy defected and Pt-doped GaN-ML greatly improve the adsorption ability for NO compared to other substrates, and the presence of stronger orbital hybridization suggests that the interaction between them is chemisorption. Therefore, N-vacancy defected GaN-ML and Pt-doped GaN-ML can serve as potential materials in future NO sensing devices.
Comment: 24 pages, 2 tables, 8 figures