Abstract
ABSTRACT Adsorption of NOx and COx (x = 1, 2) molecules on T4,4,4-graphyne sheet is studied using density functional theory. The most stable adsorption configurations, adsorption energies, binding distances, charge transfers, electronic band structures and density of states are calculated. Our results show that CO, CO2, NO and NO2 molecules are weakly physisorbed on T4,4,4-graphyne sheet. T4,4,4-graphyne is a direct band gap semiconductor. The electronic properties of T4,4,4-graphyne show no sensitivity to the presence of CO and CO2 molecules, while the changes in the electronic properties are observed after NO and NO2 adsorption. The electronic properties of T4,4,4-graphyne are sensitive to the concentration of molecular adsorption. Our findings show immense potential of T4,4,4-graphyne as a highly sensitive gas sensor for NO and NO2 detection.
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