Energy harvesting along with the thermoelectric materials has been investigated over recent decades with increased interest. This is not only due to their structural capability for demonstrating and integrating various new concepts to enhance the thermoelectric figure of merit but also high thermal stability, which is useful for thermoelectric devices. In the present investigation, we have used density functional theory combined with Boltzmann transport scheme to predict the properties of Co₂XAl (X = Zr, Nb, Hf) Heuslers. The elastic parameters are simulated to determine the strength and ductile nature of these materials. Three different methods for exchange correlations are utilized to investigate the band profile for that modified Becke‐Johnson potential illustrates the better results than generalized gradient approximation and GGA + U functional. The band profile found to be n‐type (indirect band‐gap) for Co₂NbAl and p‐type (direct band‐gap) for Co₂ZrAl and Co₂HfAl Heuslers near the Fermi level. The formation and cohesive energy approve the thermodynamic stability of these materials. The band occupation and density of states in the post DFT treatment are used to predict the relations among various transport properties. The most important lattice portion of thermal conductivity has been keenly determined by Slack's equation. The half‐metallic nature along with efficient thermoelectric parameters, including electrical conductivity, Seebeck coefficient, thermal conductivity, power factor, and zT suggest the likelihood of these materials to have a potential application in designing the shape of memory devices and imminent thermoelectric and energy harvesting materials.

中文翻译：

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钴基赫斯勒合金作为热电材料的当前研究和未来展望：一种密度泛函方法

近几十年来，人们对与热电材料一起进行的能量收集进行了研究，并且兴趣日益浓厚。这不仅是因为它们具有论证和集成各种新概念以增强热电性能的结构能力，而且还因为其高的热稳定性，这对热电设备很有用。在本研究中，我们结合密度泛函理论和玻尔兹曼输运方案来预测Co ₂的性质。XAl（X = Zr，Nb，Hf）Heuslers。模拟弹性参数以确定这些材料的强度和延性。使用三种不同的交换相关方法来研究经修改的Becke-Johnson势能的谱带谱，该谱图说明了比广义梯度逼近和GGA + U函数更好的结果。所述带轮廓发现是n型（间接带隙）为钴₂ NBAL和p型（直接带隙）为钴₂ ZrAl和Co ₂费米能级附近的HfAl Heuslers。形成和内聚能批准了这些材料的热力学稳定性。DFT处理后的能带占据和状态密度可用来预测各种传输性质之间的关系。导热系数最重要的晶格部分已由Slack方程确定。半金属性质以及有效的热电参数，包括电导率，塞贝克系数，热导率，功率因数和zT，表明这些材料可能在设计存储设备的形状以及即将进行的热电和能量收集方面具有潜在的应用价值材料。