NH3 and PH3 adsorption through single walled ZnS nanotube: First principle insight

Abstract The density functional theory (DFT) based adsorption analysis of NH 3 and PH 3 gas molecule has been made for confirming the sensing behaviour of ZnS nanotube. For a particular orientation of XH 3 (X = N or P), the ZnS nanotube is found to be a good sensor with Zn as interactive site, discussed in terms of chemisorption and physisorption. Partial density of state (PDOS) analysis reveals strong interaction between few selected fragments from XH 3 and ZnS nanotube. The quality of interaction for most favourable orientation is further scrutinized using charge decomposition analysis (CDA) analysis and sensing ability through current–voltage ( I – V ) characteristics.