A systematic first-principles investigation of the structural, electronic, mechanical, optical, and thermodynamic properties of Half-Heusler ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) for spintronics and optoelectronics applications,Journal of Computational Chemistry

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A systematic first-principles investigation of the structural, electronic, mechanical, optical, and thermodynamic properties of Half-Heusler ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) for spintronics and optoelectronics applications
Journal of Computational Chemistry ( IF 3.4 ) Pub Date : 2024-07-05 , DOI: 10.1002/jcc.27455
Md Tarekuzzaman _{1,

2} , Mohammad Hasin Ishraq _{1,

2} , Md Atikur Rahman ₃ , Ahmed Irfan ₄ , Md Zillur Rahman _{1,

2} , Mist Shamima Akter _{1,

2} , Sumaya Abedin _{1,

2} , M A Rayhan ₅ , Md Rasheduzzaman _{1,

2} , M Moazzam Hossen ₆ , Md Zahid Hasan _{1,

2}

Affiliation

This paper is the first to look at the structural, electronic, mechanical, optical, and thermodynamic properties of the ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) half-Heusler (HH) using DFT based first principles method. The lattice parameters that we have calculated are very similar to those obtained in prior investigations with theoretical and experimental data. The positive phonon dispersion curve confirm the dynamical stability of ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn). The electronic band structure and DOS confirmed that the studied materials ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) are direct band gap semiconductors. The investigation also determined significant constants, including dielectric function, absorption, conductivity, reflectivity, refractive index, and loss function. These optical observations unveiled our compounds potential utilization in various electronic and optoelectronic device applications. The elastic constants were used to fulfill the Born criteria, confirming the mechanical stability and ductility of the solids ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn). The calculated elastic modulus revealed that our studied compounds are elastically anisotropic. Moreover, ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) has a very low minimum thermal conductivity (K_min), and a low Debye temperature (θ_D), which indicating their appropriateness for utilization in thermal barrier coating (TBC) applications. The Helmholtz free energy (F), internal energy (E), entropy (S), and specific heat capacity (Cv) are determined by calculations derived from the phonon density of states.

中文翻译：

对用于自旋电子学和光电子学应用的 Half-Heusler ANiX（A-Sc、Ti、Y、Zr、Hf；X-Bi、Sn）的结构、电子、机械、光学和热力学性质进行系统的第一性原理研究

本文首次使用 DFT 研究了 ANiX (A-Sc, Ti, Y, Zr, Hf; X-Bi, Sn) half-Heusler (HH) 的结构、电子、机械、光学和热力学性质基于第一原理的方法。我们计算的晶格参数与先前研究中利用理论和实验数据获得的晶格参数非常相似。正声子色散曲线证实了 ANiX (A-Sc, Ti, Y, Zr, Hf; X-Bi, Sn) 的动态稳定性。电子能带结构和DOS证实所研究的材料ANiX（ASc，Ti，Y，Zr，Hf；XBi，Sn）是直接带隙半导体。研究还确定了重要的常数，包括介电函数、吸收率、电导率、反射率、折射率和损耗函数。这些光学观察揭示了我们的化合物在各种电子和光电设备应用中的潜在用途。弹性常数用于满足 Born 标准，确认固体 ANiX（A-Sc、Ti、Y、Zr、Hf；X-Bi、Sn）的机械稳定性和延展性。计算的弹性模量表明我们研究的化合物具有弹性各向异性。此外，ANiX (ASc, Ti, Y, Zr, Hf; XBi, Sn) 具有非常低的最小热导率 ( K _min ) 和较低的德拜温度 ( θ _D )，这表明它们适合使用在热障涂层（TBC）应用中。亥姆霍兹自由能 ( F )、内能 ( E )、熵 ( S ) 和比热容 ( Cv ) 通过从声子态密度导出的计算来确定。

更新日期：2024-07-05

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