First-principles study of pristine and Li-doped borophene as a candidate to detect and scavenge SO 2 gas

Abstract In this research, the potential application of borophene as gas sensor device is explored. The first-principles theory is employed to investigate the sensing performance of pristine and Li-doped borophene for SO 2 and five main atmospheric gases (including CH 4 , CO 2 , N 2 , CO and H 2 ). All gases are found to be adsorbed weakly on pristine borophene, which shows weak physical interaction between the pristine borophene and gases. The gas adsorption performance of borophene is improved by the doping of Li atom. The results of adsorption energy suggest that Li-borophene exhibits high selectivity to SO 2 molecule. Moreover, analyses of the charge transfer, density of states and work function also confirm the introduction of Li adatom on borophene significantly enhances the selectivity and sensitivity to SO 2 . In addition, desorption time of gas from pristine and Li doped borophene indicates the Li-borophene has good desorption characteristics for SO 2 molecule at high temperatures. This research would be helpful for understanding the influence of Li doping on borophene and presents the potential application of Li-borophene as a SO 2 gas sensor or scavenger.