The influence of Cu-doping on aluminum nitride, silicon carbide and boron nitride nanotubes’ ability to detect carbon dioxide; DFT study

Abstract

In this research, the potential use of Cu-functionalized [4,4] silicon carbide (SiC), aluminum nitride (AlN) and boron nitride (BN) single-walled nanotubes as nanodevices for CO2 monitoring is investigated. It is found that Cu-doping the different sites of the considered nanotubes and combining these nanotubes with CO2 gas molecules are both exothermic processes, and the relaxed geometries are stable. Our results reveal that the CO2 gas molecules can be strongly physisorbed on the Cu-doped nanotubes, accompanied by large adsorption energy. Compared with the weak adsorption of CO2 molecule onto pristine BNNT and SiCNT, the CO2 molecule tends to be strongly physisorbed onto Cu-decorated BNNT and SiCNT with an appreciable adsorption energy. Furthermore, the results indicate that Cu-functionalized SiCNT is more favorable than Cu-doped BNNT and AlNNT structures for CO2 adsorption. Natural bond orbital analysis indicates that the adsorption of a CO2 molecule onto Cu-doped nanotubes is influenced by the electronic conductance and mechanical properties of the nanotube, which could serve as a signal for a gas sensor. It appears that the considerable charge transfer from the Cu-doped nanotubes to a CO2 molecule reduces the energy gap. These observations suggest that the Cu-doped-SiCNT, -BNNT and -AlNNT can be introduced as promising candidates for gas sensor devices that detect CO2 molecules.