Potential application of AlP nanosheet semiconductor in the detection of toxic phosgene, thiophosgene, and formaldehyde gases

Abstract

Abstract The efficient detection and removal of noxious chemicals is essential for human health and environmental security. Here, we have explored the sensitivity and selectivity of aluminum phosphide nanosheet (AlPNS) toward toxic phosgene (Ph), thiophosgene (ThP), and formaldehyde (FD) gases, using density functional theory simulations. The interaction is interpreted by considering the optimized geometries, adsorption energies, natural bond orbital, frontier molecular orbital, and molecular descriptors analyses. The adsorption energies of Ph, ThP, and FD are about −17.9, −18.8, −19.3 kcal mol−1, respectively. The structural geometries show that the Al atoms are the most favorable adsorption sites. The energy gap change and sensitivity are quantitatively determined in order to evaluate the sensing capability of the AlPNS. Among the gases, the sensitivity of the AlPNS is superior toward ThP, which is revealed by the high sensing response of 100.5 and short recovery time of 11.6 s. This research will help experimentalists to devise novel sensors based on AlPNS.