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First-principles investigations of Ba2NaIO6 double Perovskite semiconductor: Material for low-cost energy technologies
Materials Chemistry and Physics ( IF 4.6 ) Pub Date : 2021-09-22 , DOI: 10.1016/j.matchemphys.2021.125237
Samah Al-Qaisi 1 , Malak Azmat Ali 2 , Tahani A. Alrebdi 3 , Tuan V. Vu 4, 5 , Manal Morsi 6 , Bakhtiar Ul Haq 7 , R. Ahmed 8, 9 , Q. Mahmood 10 , Sohail Afzal Tahir 8
Affiliation  

The investigations on the physical properties of the Ba2NaIO6 double perovskite, in this work, are presented. These investigations are carried out using WIEN2k computational code realized within the density functional theory (DFT) approach and at the level of the generalized gradient approximation (GGA) of exchange correlational functional as parameterized by Perdew Burke and Erenzerhof (PBE) beside employing modified Becke-Johnson (mBJ) as well as hybrid Heyd-Scuseria-Ernzehof (HSE) potentials. The results obtained for structural parameters have been found well-matching to the available literature. The obtained results of the electronic structure indicate the Ba2NaIO6 has a direct bandgap semiconductor at the center of the Brillouin zone (T). We also presented a detailed study on its optical properties. Concerning its mechanical properties, the results of the bulk, Young, and shear modulus (G), the anisotropic factor (A), and Poisson's ratio (ν) are obtained using the first-principles results for the elastic constants. The sound velocities and Debye temperature are also determined for this compound. Furthermore, calculations of its transport properties demonstrate its p-type semiconductor nature. The results of the reported parameters show that Ba2NaIO6 double perovskite is a suitable base material for optoelectronic devices particularly working for the infrared region as well as for thermoelectric applications.



中文翻译:

Ba2NaIO6 双钙钛矿半导体的第一性原理研究:用于低成本能源技术的材料

在这项工作中,介绍了对 Ba 2 NaIO 6双钙钛矿物理性质的研究。这些研究是使用在密度泛函理论 (DFT) 方法中实现的 WIEN2k 计算代码进行的,并且在由 Perdew Burke 和 Erenzerhof (PBE) 参数化的交换相关函数的广义梯度近似 (GGA) 水平上进行,此外还采用了改进的 Becke- Johnson (mBJ) 以及混合 Heyd-Scuseria-Ernzehof (HSE) 电位。已发现获得的结构参数结果与现有文献非常匹配。得到的电子结构结果表明 Ba 2 NaIO 6在布里渊区 (T) 的中心有一个直接带隙半导体。我们还对其光学特性进行了详细的研究。关于其机械性能,体积、杨氏和剪切模量 (G)、各向异性因子 (A) 和泊松比的结果 (ν) 是使用弹性常数的第一性原理结果获得的。还确定了该化合物的声速和德拜温度。此外,其传输特性的计算证明了其 p 型半导体性质。报告参数的结果表明,Ba 2 NaIO 6双钙钛矿是光电器件的合适基础材料,尤其适用于红外区域和热电应用。

更新日期:2021-09-22
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