Unraveling the complexities of A2NaMoCl6 (A=Cs, Rb) halide double perovskites through theoretical methods

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2024-11-20 DOI:10.1016/j.jpcs.2024.112477

Adel El-marghany , Khair Muhammad , Muhammad Sajid , Mubashir Nazar , M. Kashif Masood , Nasarullah , Yazen M. Alawaideh , Javed Rehman

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Abstract

This study explores the structural, electronic, magnetic, optical, mechanical and thermoelectric (TE) properties of halide double perovskites (HDPs) A₂NaMoCl₆ (A = Cs, Rb) using density functional theory (DFT). The magnetic features of A₂NaMoCl₆ (A = Cs, Rb) showed that the total magnetic moments of 12.75181μ_B and 12.74960 μ_B, respectively. The stable nature of cubic A₂NaMoCl₆ (A = Cs, Rb) is supported by calculating the formation enthalpy (ΔH) and tolerance factor(τ). The negative ΔH values and τ values within stability range confirmed the stable nature of structure. Spin-polarized band structure (BS) and density of states (DOS) analysis show that Rb₂NaMoCl₆ and Cs₂NaMoCl₆ are direct bandgap semiconductors. Additionally, the optical properties including the absorption coefficient (α(ω)), real (ɛ₁(ω)) and imaginary (ɛ₂(ω)) components of the dielectric function ε(ω), optical conductivity (σ(ω)), refractive index (n(ω)), energy loss (L(ω)) and reflectivity (R(ω)) were also evaluated. Because of their large absorption and small reflectivity in the UV-VIS range, these HDPs possess considerable potential for applications in optoelectronic devices. In addition, we have also analyzed the thermoelectric properties which revealed that Cs2NaMoCl6 achieve higher efficiency with ZT value of over 0.8 at room temperature which signifies the importance of current study.

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通过理论方法揭示 A2NaMoCl6（A=铯、铷）卤化物双包晶的复杂性

本研究采用密度泛函理论（DFT）探讨了卤化物双包晶石（HDPs）A2NaMoCl6（A = Cs，Rb）的结构、电子、磁性、光学、机械和热电（TE）特性。A2NaMoCl6 (A = Cs, Rb) 的磁性特征表明，其总磁矩分别为 12.75181μB 和 12.74960 μB。立方 A2NaMoCl6（A = Cs、Rb）的形成焓（ΔH）和公差系数（τ）的计算支持了其稳定性质。负的 ΔH 值和稳定范围内的τ 值证实了该结构的稳定性质。自旋极化带状结构（BS）和状态密度（DOS）分析表明，Rb2NaMoCl6 和 Cs2NaMoCl6 是直接带隙半导体。此外，还评估了它们的光学特性，包括吸收系数（α(ω)）、介电常数ε(ω)的实分量（ɛ1(ω)）和虚分量（ɛ2(ω)）、光导率（σ(ω)）、折射率（n(ω)）、能量损失（L(ω)）和反射率（R(ω)）。由于在紫外-可见光范围内具有较大的吸收率和较小的反射率，这些 HDPs 在光电器件中具有相当大的应用潜力。此外，我们还分析了热电性能，结果表明 Cs2NaMoCl6 在室温下的效率更高，ZT 值超过 0.8，这表明了当前研究的重要性。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Physics and Chemistry of Solids 工程技术-化学综合

CiteScore

7.80

自引率

2.50%

发文量

605

审稿时长

40 days

期刊介绍： The Journal of Physics and Chemistry of Solids is a well-established international medium for publication of archival research in condensed matter and materials sciences. Areas of interest broadly include experimental and theoretical research on electronic, magnetic, spectroscopic and structural properties as well as the statistical mechanics and thermodynamics of materials. The focus is on gaining physical and chemical insight into the properties and potential applications of condensed matter systems. Within the broad scope of the journal, beyond regular contributions, the editors have identified submissions in the following areas of physics and chemistry of solids to be of special current interest to the journal: Low-dimensional systems Exotic states of quantum electron matter including topological phases Energy conversion and storage Interfaces, nanoparticles and catalysts.