Chemistry involves the study of all things chemical – chemical processes, chemical compositions and chemical manipulation – in order to better understand the way in which materials are structured, how they change and how they react in certain situations. Reference of 1111-67-7, Name is Cuprous thiocyanate, belongs to copper-catalyst compound, is a common compound. Reference of 1111-67-7In an article, authors is Shen, Yupeng, once mentioned the new application about Reference of 1111-67-7.
Copper thiocyanate (CuSCN) has recently received considerable attention because of its high hole mobility and applications in solar cells [Science 358(2017)768]. In this work, by performing state-of-the-art theoretical calculations, for the first time we find that the thermal conductivities of both alpha- and beta-CuSCN are ultralow with the values of 1.2 and 2.4 W/mK at room temperature, respectively. Based on detailed analyses of the phonon dispersion, Grueneisen parameters, three phonon scattering rates and atomic displacement parameters, we further demonstrate that the underlying reasons for the ultralow thermal conductivities are due to the avoided crossing between the longitudinal acoustic (LA) phonons and the low-lying optical branches as well as the weak bonding and strong anharmonicity. The low lattice thermal conductivities lead to high ZT values of 1.7 and 2.1 at 800 K for alpha- and beta-CuSCN, respectively. In addition, both materials exhibit large negative thermal expansion (NTE) coefficients originated from the transverse vibrations in Cu?N?C?S chains. These features endow CuSCN with the potential for thermal barrier coating and thermal devices going beyond the reported photovoltaic applications.
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Reference：
Copper catalysis in organic synthesis – NCBI,
Special Issue “Fundamentals and Applications of Copper-Based Catalysts”