用于能量收集应用的 Rb2NaXCl6(X = In、Tl)化合物的第一性原理研究

IF 4.3 3区 材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY
Ayesha Masoud , Sidra Sarfraz , Muhammad Yaseen , Shatha A. Aldaghfag , Mudassir Ishfaq , Abdulaziz A. Alshihri , Umer Younis
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引用次数: 0

摘要

无铅卤化物双包晶石(HDPs)因其较好的稳定性、低成本和环保性,以及在光电和热电应用中较高的功率转换效率,引起了科学界的极大兴趣。本文通过第一原理方法报告了两种新型 Rb2NaInCl6 和 Rb2NaTlCl6 HDPs 的物理性质。研究发现,这两种 HDP 在热力学和几何上都是稳定的,并得到负形成焓和结构优化的支持。电子特性分析表明,Rb2NaInCl6 和 Rb2NaTlCl6 结构的直接带隙值分别为 4.88 和 3.13 eV。与这些带隙值相对应,这两种 HDP 在紫外线(UV)区域都具有光学活性。静态介电常数(Ɛ1 (0))与彭氏模型一致。Rb2Na(In/Tl)Cl6 的最大极化分别出现在 7.1/5.16 eV。最大吸收峰出现在紫外区,这预示着它们适用于高能光电应用。光导率显示,Rb2NaTlCl6 的最高强度为 3049.72(5.4 eV 处),Rb2NaInCl6 的最高强度为 2632.08 Ω-1cm-1(7.4 eV 处)。此外,我们对热电参数的分析表明,Rb2NaInCl6 和 Rb2NaTlCl6 的优越性(ZT)值分别为 0.73/0.75。高 ZT 值和在紫外区的更大吸收表明,Rb2Na(In/Tl)Cl6 适合用于 TE 和光电用途。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
First-principles investigation of Rb2NaXCl6 (X = In, Tl) compounds for energy harvesting applications
Lead free halide double perovskites (HDPs) have attracted significant interest of the scientific community owing to their better stability, low cost, and eco-friendly nature, and high power conversion efficiency for optoelectronic, and thermoelectric usages. Herein, the physical properties of two novel Rb2NaInCl6 and Rb2NaTlCl6 HDPs are reported via first principles methods. Both HDPs are found to be stable thermodynamically and geometrically, supported by negative formation enthalpies, and structural optimization. Electronic properties analysis revealed direct band gap values of 4.88 and 3.13 eV for respective Rb2NaInCl6 and Rb2NaTlCl6 structures. Corresponding to these band gap values, both HDPs are optically active in the ultraviolet (UV) region of light. Static dielectric constant (Ɛ1 (0)) is consistent with Penn's model. Maximum polarization is achieved at 7.1/5.16 eV for Rb2Na(In/Tl)Cl6, respectively. Maximum absorption peaks occurred in UV region, predicting their suitability for high energy optoelectronic applications. The optical conductivity revealed the highest intensity of 3049.72 (at 5.4 eV) for Rb2NaTlCl6 and 2632.08 Ω1cm1 (at 7.4 eV) for Rb2NaInCl6. Moreover, our analysis of thermoelectric parameters revealed that Rb2NaInCl6 and Rb2NaTlCl6 have figure of merit (ZT) values of 0.73/0.75, respectively. High ZT values and greater absorption in the UV region suggest that Rb2Na(In/Tl)Cl6 are suitable for TE and optoelectronic usages.
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来源期刊
Journal of Physics and Chemistry of Solids
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.
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