Adamsite and chloropicrin molecular adsorption studies on novel green phosphorene nanotube – First-principles investigation

Abstract

For the first time, we built green phosphorene nanotube (G-PNT) to explore the interaction behavior of aforementioned tear gases on base material surface using the density functional theory (DFT) method. The G-PNT possesses a semiconductor nature with a band gap value of 0.735 eV. Importantly various preferential adsorption sites (top and valley) of adamsite and chloropicrin on G-PNT were explored with the influence of most suitable parameters namely, adsorption energy, average band gap changes, and Bader charge transfer. The electronic characteristics of G-PNT are studied by band structure and projected-density of state maps using GGA-B86LYP exchange-correlation functional. While the target tear gases interact with G-PNT, the adsorption energy of the proposed complex structures is noticed to be −0.042 to −0.414 eV. The unique aspects of the present research study advocate that G-PNT can be utilized as an effective sensing material for sensing tear gases.