Abstract

In this paper, we have investigated some physical properties of Co₃In_2−xSn_xS₂ (x = 0, 1, and 2) compounds. The doping in Co₃In₂S₂, through chemical substitution of indium by tin as a low-cost neighboring element, affects their structural, electronic, magnetic, thermodynamic, and thermoelectric properties. The density functional theory (DFT) calculations show that indium substitution leads to a transition from weak-ferromagnetic metal (x = 0), to nonmagnetic semiconductor with low band gap energy at x = 1, and to a ferromagnetic half-metal at x = 2. The thermal properties, obtained by using the Gibbs code, were evaluated with temperature at various pressures from 0 to 20 GPa. The results demonstrated that chemical substitution in the studied materials affects their physical properties leading to an interest candidate for thermoelectric uses at ambient or at low temperature.

Graphical abstract

中文翻译：

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锡的替代对Co 3 In 2-x Sn x S 2的山铁矿化合物的磁，电子，热力学，热电和传输性质的影响

摘要

在本文中，我们研究了Co ₃ In _{2- x} Sn _x S ₂（x = 0、1和2）化合物的一些物理性质。通过用锡作为低成本的邻近元素进行铟的化学取代，Co ₃ In ₂ S _2中的掺杂会影响其结构，电子，磁，热力学和热电性质。密度泛函理论（DFT）计算表明，铟置换导致从弱铁磁性金属的过渡（X = 0），具有低的带隙能量的非磁性半导体在X = 1，并向一个铁磁半金属X＝ 2。通过使用吉布斯（Gibbs）码获得的热性能在0至20GPa的各种压力下在温度下进行评估。结果表明，所研究材料中的化学取代会影响其物理性能，从而导致在环境或低温条件下热电用途成为可能的候选材料。

图形概要