Transport properties of Na-decorated borophene under CO/CO2 adsorption

• DOI: 10.1016/j.comptc.2021.113159
• Publication Date: 2021-01-14T21:07:12Z
• Authors: Vali Arefi; Ashkan Horri; Mohammad Bagher T...
• Keywords: 13. Climate action; 01 natural sciences; 0104 chemical sciences

Abstract In this paper, the effect of decorating borophene with sodium atom on the adsorption of CO and CO2 molecule is investigated. All the calculation is based on the density functional theory. The higher adsorption energies of CO/CO2 molecules show that borophene is a better adsorbent for these gases and a potential candidate for designing better sensors to detect these toxic pollutants. The I–V curves calculations show that in the case of pure borophene before and after adsorbing CO/CO2 molecules, the current increases linearly with increasing voltage from 0.0 to 1.4 V and remains constant beyond this bias voltage. But after decorating borophene with sodium, in all samples, with and without adsorbing CO/CO2 molecules, the current tends to increase linearly after 1.4 V. Our findings suggest that pure and Na-decorated borophene monolayer have the potentials to be used in sensors to detect CO and CO2 molecules in the atmosphere.