Crystal structure, optical characterization, conduction and relaxation mechanisms of a new hybrid compound (C6H9N2)2[Sb2Cl8].

Hybrid materials play a crucial role in the construction of flexible electronic devices due to the advantages of both organic and inorganic components. To this end, a new hybrid compound (C6H9N2)2[Sb2Cl8] was successfully fabricated using the slow evaporation solution growth approach at room temperature. In-depth research has been done on the structural, optical, and dielectric characteristics. This compound adopts the triclinic symmetry and crystallizes in the centrosymmetric space group P1̄. The inorganic and organic components respectively form anionic and cationic layers parallel to the ac-plane and alternate along the crystallographic b-axis. The [Sb2Cl8]2- dimeric units are bound to the 2-amino-5-picolinium cations [(C6H9N2)]+ through N-H⋯Cl hydrogen bonds. Optical absorption measurements showed a semiconductor behavior with a band gap of approximately 3.57 eV. In addition, DFT calculations were performed to investigate the absorption spectrum, wavelength, and HOMO-LUMO gap. The analysis of complex impedance spectra shows that the electrical conductivity of the sample is strongly frequency and temperature dependent, indicating a relaxation phenomenon and semiconductor-type behavior. Dielectric data obtained from complex impedance spectroscopy and ac conductivity with the use of the Maxwell-Wagner equivalent circuit model, and the universal power law have been investigated to explore the basic components of the electronic transport and relaxation process in our material.

On the energy scale involved in the metal to insulator transition of quadruple perovskite EuCu3Fe4O12: infrared spectroscopy and ab-initio calculations.

Optical measurements were carried out by infrared spectroscopy on AA'3B4O12 A-site ordered quadruple perovskite EuCu3Fe4O12 (microscopic sample) as function of temperature. At 240 K (=TMI), EuCu3Fe4O12 undergoes a very abrupt metal to insulator transition, a paramagnetic to antiferromagnetic transition and an isostructural transformation with an abrupt large volume expansion. Above TMI, optical conductivity reveals a bad metal behavior and below TMI, an insulating phase with an optical gap of 125 meV is observed. As temperature is decreased, a large and abrupt spectral weight transfer toward an energy scale larger than 1 eV is detected. Concurrently, electronic structure calculations for both high and low temperature phases were compared to the optical conductivity results giving a precise pattern of the transition. Density of states and computed optical conductivity analysis identified Cu3dxy, Fe3d and O2p orbitals as principal actors of the spectral weight transfer. The present work constitutes a first step to shed light on EuCu3Fe4O12 electronic properties with optical measurements and ab-initio calculations.