Gallium and scandium doping effect on the sensing performance of aluminum phosphide nanotubes toward toxic ethylene oxide gas

Abstract

The density functional B3LYP-D was utilized for scrutinizing the effect of Ga and Sc-doping on the sensing performance of an AlP nanotube (AlPNT) in detecting ethylene oxide (EO). Pristine AlPNT had a weak interaction with EO, and the sensing response (SR) was approximately 8.6. There was an increase in the energy of adsorption for EO from −6.2 to −22.1 kcal/mol after the doping of a Ga and Sc atom onto the surface of AlPNT. Following the doping of Ga and Sc, there was also a dramatic increase in the SR to 33.1 and 79.3, respectively. It seems to be more SR because of the greater atomic radius of Sc than Ga. For the desorption of EO from the Sc-doped AlPNT, the recovery time (RT) at 298 K was 12.7 s. This suggested that Ga and Sc-doped AlPNTs might be used as an EO sensor, while the Sc-doped AlPNT is more sensitive.