Abstract
First-principle calculations have been performed to study the sensing of CO gas in various considered configurations. The adsorption of CO on zigzag BN nanoribbon (ZBNNR) and zigzag AlN nanoribbon (ZAlNNR) was modelled in five different possibilities. The effect of CO adsorption is to reduce the band gap in both types (BN/AlN) of the nanoribbons. Interestingly, a finite magnetic moment (0.96 μB for ZBNNR and 0.69 μB for ZAlNNR) has been obtained which depends upon the adsorption configuration of CO. Half-metallicity was also observed upon selective CO adsorption on ZAlNNR irrespective of the ribbon width. Present findings suggest that CO gas molecules could be detected through adsorption on BN/AlN nanoribbons via changes in electronic and/or magnetic properties.
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