Using first principles calculations, we investigated the possibility of selecting multiple toxic gases using one substrate material. Here, we explored the transport property of H, N, O, CO, CO, NO and NH gas molecules on two-dimensional graphitic carbon nitride (2D g-CN). The homonuclear molecule such as H, N, and O has very weak adsorption energy (equal to or less than 0.1 eV) and also CO has an adsorption energy of 0.23 eV. In the typical toxic gas molecule adsorption systems, we found an appreciable charge transfer. In CO and NH adsorption systems, the charge transfer of 0.397 and 0.418 electrons from the molecule to the substrate was found, while the NO molecule gained 0.124 electrons from the substrate. Due to this large amount of charge transfer, we obtained large adsorption energies of 4.57, 1.29, and 1.93 eV in CO, NO and NH systems. Moreover, through the I-V curve calculations, we found large difference in the current. The calculated current was 21, 13.11, and 16.16 μA for CO, NO and NH systems at the bias voltage of 0.5 V. Our results imply that the 2D g-CN can be a superior substrate material for sensing of multiple toxic gases.

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http://dx.doi.org/10.1088/1361-6528/ab61d2DOI Listing

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