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Comprehensive ab-initio calculations of AlNiX (X = P, As and Sb) half-Heusler compounds: Stabilities and applications as green energy resources
Materials Chemistry and Physics ( IF 4.6 ) Pub Date : 2021-09-11 , DOI: 10.1016/j.matchemphys.2021.125233
Peeyush Kumar Kamlesh 1, 2 , Rohit Agrawal 3 , Upasana Rani 1 , Ajay Singh Verma 4
Affiliation  

The objective of this work is to explore structural, mechanical and thermal stability including electronic, optical and thermoelectric properties of state-of-the-art AlNiX (X = P, As and Sb) half-Heusler compounds having 18 valence electron count (VEC). Calculations have been carried out in the framework of density functional theory (DFT) implemented in WIEN2k code followed by the solution of the Boltzmann transport equation with constant relaxation time approximation. In the most energetically favorable structure, their lattice constants lie in the range of 5.501 Å – 5.983 Å and band gaps have been found to be 0 eV, which confirm the metallic behavior of these compounds. The different elastic and thermodynamic parameters confirm their mechanical and thermal stability with a mechanically anisotropic and ductile nature. Specific heat and entropy of these materials increase as the atomic number of X atom increases. The calculated optical parameters prove their candidature for promising photovoltaic devices and shields for UV radiation. The thermal conductivity has been computed using Slack's model. This detailed study shows that these compounds are promising for materials scientists due to their very high lattice thermal conductivity and low figure of merit. We deny recommending them as good thermoelectric applications.



中文翻译:

AlNiX(X = P、As 和 Sb)半赫斯勒化合物的综合从头算计算:稳定性和作为绿色能源的应用

这项工作的目的是探索结构、机械和热稳定性,包括具有 18 价电子数 (VEC) 的最先进 AlNiX(X = P、As 和 Sb)半赫斯勒化合物的电子、光学和热电性能)。计算是在 WIEN2k 代码中实现的密度泛函理论 (DFT) 框架中进行的,然后是具有恒定弛豫时间近似的玻尔兹曼传输方程的解。在能量最有利的结构中,它们的晶格常数在 5.501 Å – 5.983 Å 范围内,并且发现带隙为 0 eV,这证实了这些化合物的金属行为。不同的弹性和热力学参数证实了它们具有机械各向异性和延展性的机械和热稳定性。这些材料的比热和熵随着 X 原子原子序数的增加而增加。计算出的光学参数证明它们是有前途的光伏器件和紫外线辐射屏蔽的候选者。热导率已使用 Slack 模型计算。这项详细的研究表明,这些化合物具有非常高的晶格热导率和低品质因数,因此对材料科学家来说很有前途。我们拒绝推荐它们作为良好的热电应用。这项详细的研究表明,这些化合物具有非常高的晶格热导率和低品质因数,因此对材料科学家来说很有前途。我们拒绝推荐它们作为良好的热电应用。这项详细的研究表明,这些化合物具有非常高的晶格热导率和低品质因数,因此对材料科学家来说很有前途。我们拒绝推荐它们作为良好的热电应用。

更新日期:2021-09-13
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