利用 DFT 分析对半赫斯勒合金 RhTiP 的光电和热电特性进行静水压力调节

IF 2.3 3区 化学 Q3 CHEMISTRY, PHYSICAL International Journal of Quantum Chemistry Pub Date : 2024-09-23 DOI:10.1002/qua.27482
Aparna Dixit, Arti Saxena, Jisha Annie Abraham, Shubha Dubey, Ramesh Sharma, Saif M. H. Qaid, Ivan Štich, Muhammad Aslam, Anatoly Zetsepin
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引用次数: 0

摘要

利用 DFT 和玻尔兹曼输运理论,我们从原理上计算了半休斯勒化合物 RhTiP 的结构、弹性、电学、光学和热电性能,以研究 0-40 GPa 范围内的压力效应。随着压力的增加,体积和归一化晶格参数降低。除了满足确保化合物 RhTiP "自然稳定性 "的博恩稳定性标准外,零压弹性常数和压力相关弹性常数在 40 GPa 以下均为正值。带状结构计算保证了 RhTiP 的半导体性质,零压时 1.035 eV 的电子带隙证明了这一点。利用压力下的 Voigt-Reuss-Hill (VRH) 平均方案,我们确定了该化合物的体积模量 B $$ B $$、剪切模量 G $$ G $$、杨氏模量 E $$ E $$、普氏比 B / G $$ B/G$$、泊松比 v $$ v $$,以及各向异性因子 A $$ A $$。由于体积模量与压力呈线性关系,因此材料的硬度会随着压力的升高而增加。此外,在高达 40 GPa 的压力下,还评估和讨论了 RhTiP 的光学特性,包括其反射率、吸收率、电导率、介电常数、折射率和损耗函数。此外,还对材料的热电特性进行了研究,并支持压力调谐。这项研究为如何利用外部压力调谐立方氧化钛的光电和传输特性提供了一个途径。
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Hydrostatic Pressure-Tuning of Opto-Electronic and Thermoelectric Properties Half-Heusler Alloy RhTiP With DFT Analysis

Utilizing DFT along with Boltzmann transport theory, the structural, elastic, electrical, optical, and thermoelectric properties of half-Heusler compound RhTiP have been calculated in principle to examine the pressure effect in the range of 0–40 GPa. As pressure increases, the volume and normalized lattice parameter decreased. In addition to satisfying the Born stability criterion, which ensured the compound RhTiP “natural stability,” the zero pressure elastic constants and the pressure-dependent elastic constants are positive up to 40 GPa. The band structure computations guarantee the semiconductor nature of RhTiP, as demonstrated by the presence of electronic band gap of 1.035 eV at zero pressure. Using the Voigt-Reuss-Hill (VRH) averaging scheme under pressure, we have determined the values of this compound's bulk modulus B $$ B $$ , shear modulus G $$ G $$ , Young's modulus E $$ E $$ , Pugh ratio B / G $$ B/G $$ , Poisson's ratio v $$ v $$ , and anisotropy factor A $$ A $$ . Because the bulk modulus responds linearly to pressure, the material's hardness increases as pressure rises. Additionally, under pressures up to 40 GPa, the optical characteristics of RhTiP, including their reflectivity, absorptivity, conductivity, dielectric constant, refractive index, and loss function, were assessed and discussed. Furthermore, the thermoelectric properties are also studied for the materials and supports the tunning of pressure. This study provides a gateway to how the optoelectronic and transport properties of cubic RhTiP could be tuned by employing external pressure.

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来源期刊
International Journal of Quantum Chemistry
International Journal of Quantum Chemistry 化学-数学跨学科应用
CiteScore
4.70
自引率
4.50%
发文量
185
审稿时长
2 months
期刊介绍: Since its first formulation quantum chemistry has provided the conceptual and terminological framework necessary to understand atoms, molecules and the condensed matter. Over the past decades synergistic advances in the methodological developments, software and hardware have transformed quantum chemistry in a truly interdisciplinary science that has expanded beyond its traditional core of molecular sciences to fields as diverse as chemistry and catalysis, biophysics, nanotechnology and material science.
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