Optical and magnetic characterization of one-dimensional Cu(ii)-based perovskite: a high UV–Vis–NIR absorber

Abstract

A one dimensional copper(II)-based perovskite, (C₅H₈N₃)[CuCl₃], was successfully synthesized. XR-diffraction demonstrates that the mineral framework of this perovskite is formed by infinite needle-like chains [CuCl₃]⁻_∝, where each Cu²⁺ ion, with its [4+2] coordination sphere, adopts a nearly tetragonal symmetry. The simultaneous TGA/DSC analyses demonstrate the stability of the material at ambient temperature and up to 130 °C. The convergence of the optical experimental results and the theoretical DFT calculations of the electronic structure demonstrates the semiconducting character of the synthesized compound with an experimental direct band gap energy of 2.21 eV. The optical analysis shows that a cooperative Jahn–Teller effect is manifested around the copper ions. Both ligand to metal charge transfer (LMCT) transitions and crystal field transitions (d–d) make the material suitable for green solar cell applications. The magnetic properties of (C₅H₈N₃)[CuCl₃] can be described by a model of S = 1/2 antiferromagnetic dimers with exchange interaction J/k_B = −122.7 K.