Green Luminescence in Zero-Dimensional Lead bromide hybrid material (C5H9N3)2PbBr6: Experimental and Theoretical Studies

Abstract

In this work, we describe the preparation of a new zero-Dimensional (0D) lead bromide hybrid material, with the structural formula (C5H9N3)2PbBr6, of which crystallographic, thermal, optical, and electrical properties have been studied and analyzed. Single crystals of (C5H9N3)2PbBr6 material were grown using a slow evaporation solution method at room temperature. The molecular structure reveals that the crystal packing is made of isolated [PbBr6]4− units into which organic (C5H9N3)2+ cations are embedded and linked by a combination of N/C-H…Br hydrogen bonds and stacking interactions forming a three-dimensional network. The Hirshfeld surface analysis and fingerprint plots facilitates a quantification of non-covalent intermolecular interactions, which are crucial in building the supramolecular architectures. Upon photoexcitation, the crystals exhibit an efficient green emission band covering a large spectral region from 400 to 700 nm peaking at 592 nm. The optical band gap was calculated to be Eg = 3.45 eV. The electrical conductivity of this material shows that the most suitable equivalent circuit is represented by a single parallel cell formed by (Rg∥CPEg), the value of the activation energy is 1.18 eV. Thermal analysis reveals that the decomposition of the sample starts from 275 K. Density functional theory (DFT) was performed to determine the electronic structure of the tilted compound. The DFT calculation shows that the title compound is direct semiconductor with a band gap energy of about 2.97 eV.