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In order to study the novel gas detection or sensing applications of galliumnitride monolayer (GaN-ML), we mainly focused on the structural, energetic,electronic and magnetic properties of toxic gas molecules (CO, NO) adsorbed onpristine, 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 thiswork. The calculations demonstrate that pristine GaN-ML is extremelyinsensitive to CO and NO together with the existence of a weak physisorptionnature due to small adsorption energy, charge transfer, and long adsorptiondistance. It is found that both N-vacancy defected GaN-ML and Fe-doped GaN-MLcan significantly increase the adsorption energy and charge transfer for CO.The CO adsorption induces the metallic characteristics of N-vacancy GaN-ML tobe converted to the half-metallic characteristics together with 100% spinpolarization, and it also drastically changes the magnetic moment, implyingthat N-vacancy GaN-ML exhibits excellent sensitivity to CO. However, Fe-dopedGaN-ML is not conducive to CO detection. Moreover, N-vacancy defected andPt-doped GaN-ML greatly improve the adsorption ability for NO compared to othersubstrates, and the presence of stronger orbital hybridization suggests thatthe interaction between them is chemisorption. Therefore, N-vacancy defectedGaN-ML and Pt-doped GaN-ML can serve as potential materials in future NOsensing devices.

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