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The work reports a comprehensive study of the Seebeck coefficient, electrical resistivity and heat capacity of CuCrS 2 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 &gt; 700 K). The DFT calculations of the CuCrS 2 electronic structure showed that the localization of copper atoms in octahedral sites makes the band gap vanish due to the MIT. The decrease of CuCrS 2 electrical resistivity in the ODT temperature region corresponds to the MIT.

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