Dimethyl sulfide and trimethylamine adsorption studies on helical β-antimony nitride — a DFT investigation

In this research study, we examined the adsorption behavior of dimethyl sulfide (DMS) and trimethylamine (TMA) on group VA-VA helical structured [Formula: see text]-antimony nitride (h-[Formula: see text]-SbN) using first-principles calculations. Initially, the structural stability of h-[Formula: see text]-SbN was confirmed using formation energy and phonon dispersion analysis. Based on the band structure and projected density of states spectrum, the electronic properties of h-[Formula: see text]-SbN are investigated. We have also ascertained the important factors, namely adsorption energy, relative band gap changes, Mulliken charge analysis, and relative work function variation, to study the adsorption properties of h-[Formula: see text]-SbN toward DMS and TMA pollutants. The adsorption energy range of [Formula: see text]0.228[Formula: see text]eV to –3.778[Formula: see text]eV confirms that the h-[Formula: see text]-SbN can be utilized as a sensor as well as a filter. From the outcomes, we recommend that the h-[Formula: see text]-SbN is a proper base material to sense as well as remove sewage pollutants DMS and TMA under ambient conditions.