First-principles study of non-metallic edge-modified zigzag arsenene nanoribbons for CO adsorption

Abstract

The adsorption of carbon monoxide (CO) by non-metallic (H, B, C, N, O, and F) edge-modified zigzag arsenene nanoribbon (ZAsNR) was investigated based on a density generalized theory first principles approach. The values of binding energy, adsorption energy, energy band structure, and charge transfer were calculated by modeling different non-metallic modified ZAsNR systems. It was shown that CO molecules prefer to be valley-positioned and tilted to adsorb on the ZAsNR surface and that the structures of all adsorption systems are stable. The H, C, N, and F atoms modified ZAsNR systems showed weak CO molecule adsorption and less conductivity variation. The B-atom-modified ZAsNR system has the largest adsorption energy and also a large charge transfer, but since the conductivity, after adsorption, is much smaller than that before adsorption, it indicates that its sensing is significantly weakened when the gas is adsorbed. Therefore, the modifications of H, B, C, N, and F atoms are not suitable for gas-sensing materials. The O-atom-modified ZAsNR system showed a significant increase in charge transfer and significantly changed the carrier concentration, which in turn increased the conductivity of the adsorbed system. This indicates that the O-modified ZAsNR system is expected to be a new sensor material.