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Suppression of Jahn-Teller Distortions and Origin of Piezochromism and Thermochromism in Cu-Cl Hybrid Perovskite

Gupta, Sunny and Pandey, Tribhuwan and Singh, Abhishek Kumar (2016) Suppression of Jahn-Teller Distortions and Origin of Piezochromism and Thermochromism in Cu-Cl Hybrid Perovskite. In: INORGANIC CHEMISTRY, 55 (13). pp. 6817-6824.

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Official URL: http://dx.doi.org/10.1021/acs.inorgchem.6b01186


While pressure-induced changes in the electronic, magnetic, and optical properties of Cu-Cl hybrid perovskites have been studied intensively, the correlation between these properties and pressure-induced structural changes is still vaguely understood. Here, by first-principles calculations on a model system (EDBE) CuCl4] (EDBE = 2,2'-(ethylenedioxy)bis(ethylammonium)) (a Cu-Cl hybrid perovskite), we correlate the evolution of a series of exciting physical properties with pressure while resolving some of the long-standing debates on the fundamental electronic nature of this important class of material. The material shows two structural phase transitions and an anisotropy in compressibility with increasing pressure. After a critical pressure of 17 GPa, the structure becomes highly symmetric, thereby suppressing the Jahn Teller distortions. At zero pressure, mapping the optical transitions with, the Laporte selection rules, lower and higher energy excitations are found to be of Mott-Hubbard (MH) and charge transfer (CT) type, respectively, signifying the material to be a Mott insulator. The material shows a red shift in the charge transfer band edge with increasing pressure and temperature, demonstrating the piezochromism and the thermochromism, respectively. Piezochromism originates from the changes in mixing of Cl-Cu p-d states, while thermochromism is due to broadening of conduction band states, thereby showing different electronic and structural evolution with pressure and temperature. Furthermore, the magnetic ordering in the material was found to be stable up to higher pressures, making pressure a tool to tune the electronic property without perturbing the magnetic property.

Item Type: Journal Article
Additional Information: Copy right for this article belongs to the AMER CHEMICAL SOC, 1155 16TH ST, NW, WASHINGTON, DC 20036 USA
Department/Centre: Division of Chemical Sciences > Materials Research Centre
Date Deposited: 28 Oct 2016 06:38
Last Modified: 28 Oct 2016 06:38
URI: http://eprints.iisc.ac.in/id/eprint/54461

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