Abstract
The geometrics and electronic structures of substitutionally doped antimonene and the interaction between CO molecule different substrates have been investigated using first-principles calculations to exploit the sensitivity of CO to antimonene. It is found that CO adsorption on pristine antimonene is physical adsorption, while it is converted to chemical adsorption after doping. The results indicate that an external electric field (V) ranges from −0.5eV/Å to 0.21eV/Å could improve the CO gas sensitivity of the antimonene, which is helpful to realize the use of CO gas sensor at room temperature. The adsorption and desorption of CO molecule could be controlled by external electric field too, which is helpful to collect and storage of CO gas.
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