Abstract
In this paper, the absorption of CO and CO2 molecules on the two-dimensional structure of borophene has been investigated. Theoretical calculations based on density functional theory shows that the absorption energy of CO and CO2 molecules on borophene are much higher than that of graphene. Also, by lithium decorated borophene, the absorption energy is increased. So, it can be used as a toxic sensor of CO and CO2 gases. The monolayer borophene and borophene decorated with lithium is still conductive after absorption of CO and CO2 molecules. Furthermore, the I–V characteristics based on the non-equilibrium Green’s function calculations shows that currently, the limited effect occurs beyond 1.4 V and 2 V for the absorption of CO and CO2 molecules, respectively. Based on our findings, pure borophene can be used as the detector of CO and CO2 gas molecules, and decorated borophene with lithium can be used as an absorbent of these toxic gases from the environment.
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