Effect of the Order-Disorder Transition on the Electronic Structure and Physical Properties of Layered CuCrS2

Evgeniy V Korotaev; Mikhail M Syrokvashin; Irina Yu Filatova; Aleksandr V Sotnikov

doi:10.3390/ma14112729

Effect of the Order-Disorder Transition on the Electronic Structure and Physical Properties of Layered CuCrS₂

Materials (Basel). 2021 May 21;14(11):2729. doi: 10.3390/ma14112729.

Authors

Evgeniy V Korotaev¹, Mikhail M Syrokvashin¹, Irina Yu Filatova¹, Aleksandr V Sotnikov¹

Affiliation

¹ Nikolaev Institute of Inorganic Chemistry, Siberian Branch, Russian Academy of Sciences, 630090 Novosibirsk, Russia.

Abstract

The work reports a comprehensive study of the Seebeck coefficient, electrical resistivity and heat capacity of CuCrS₂ in a wide temperature range of 100-740 K. It was shown that the value of the Seebeck coefficient is significantly affected by the sample treatment procedure. The order-to-disorder (ODT) phase transition was found to cause a metal-insulator transition (MIT). It was established that the ODT diminishes the Seebeck coefficient at high temperatures (T > 700 K). The DFT calculations of the CuCrS₂ electronic structure showed that the localization of copper atoms in octahedral sites makes the band gap vanish due to the MIT. The decrease of CuCrS₂ electrical resistivity in the ODT temperature region corresponds to the MIT.

Keywords: DFT; DSC; Seebeck coefficient; electrical resistivity; layered copper-chromium disulfide; order-disorder transition.

Grants and funding

19-73-10073/Russian Science Foundation