Modifying of Gas Adsorption on Phosphorene

After the discovery of Graphene, new two dimensional (2D) materials has been found out. Among them, Phosphorene, has a significant advantage over the semimetallic graphene and other typical 2D semiconductors. 2D materials are also usually good candidates for gas sensors thanks to their large surface-to-volume ratio and the associated charge transfer between gas molecules and the substrates. Theoretical efforts have been devoted to study the interactions of this 2D material with different molecules(CO, H2O, CH4 and NH3). But interactions of such molecules with blue phosphorene are lack. Thus, theoretical study based on Density Functional Theory (DFT) have been performed to investigate the molecules adsorption on phosphorene with Vander walls effect. It is also shown that how modify structural of the molecules on phosphorene by applied charging.