DFT calculation on p-xylene sensing mechanism of (C 4 H 9 NH 3 ) 2 PbI 4 single crystal based on physisorption

摘要: P-xylene (p-C8H10) is extremely harmful and dangerous to human health due high toxicity strong carcinogenicity. Exploring sensitive material effectively detect p-xylene of importance. In this paper, perovskite single crystal (C4H9NH3)2PbI4 has been successfully synthesized via solution method. The obtained product was analyzed by X-ray diffraction. With the space group Pbca, orthorhombic layered structure consists an extended two-dimensional network corner-sharing PbI6 octahedron. Single layer sheets distorted octahedron alternated with protonated n-butylammonium cation bilayers, which offers many advantages provides possibility forming a gas sensor device based on change resistances. Density functional theory (DFT) simulations regarding adsorption energy revealed that organic–inorganic hybrid compound excellent selectivity toward compared other gases including C2H5OH, C6H6, CH2Cl2, HCHO, CH3COCH3 C7H8. calculation electron density, density states difference showed sensing mechanism p-C8H10 mainly derived from physical adsorption–desorption in view transfer. For (C4H9NH3)2PbI4, bilayers (a), Electron shows molecule obvious effect distribution results electrically polarization as local manner (b).