Study of perovskite JDCl3 (J = Fr, and D = Ca, Sr, Ge, Sn) materials for smart window and optoelectronic applications: A computational predictions

IF 4.3 3区材料科学 Q2 CHEMISTRY, MULTIDISCIPLINARY

Journal of Physics and Chemistry of Solids Pub Date : 2025-04-14 DOI:10.1016/j.jpcs.2025.112771

Shoukat Hussain , Abhinav Kumar , Majed Al-Sabah , Jayanti Makasana , Rekha M. M , Kattela Chennakesavulu , Premananda Pradhan , Tushar Aggarwal , Ankit D. Oza , Soumaya Gouadria , Jalil Ur Rehman

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引用次数: 0

Abstract

We are inspired to study francium halide perovskites JDCl₃ (J = Fr, and D = Ca, Sr, Ge, Sn) utilizing first-principles methods based on density functional theory (DFT), expressed in the CASTEP code, in order to increase the efficacy of materials. According to the tolerance factor (0.83, 0.78, 1.00, 0.72) and formation energy (−3.937, −3.897, −3.612, −3.531), we find that these substances are structurally stable. We assess the electrical characteristics of the current substances using the proposed pseudo potential dependent GGA-PBE functional, providing insight into the way they behave. The computed band gaps for FrCaCl₃, FrSrCl₃, FrGeCl₃, and FrSnCl₃ are 5.11, 4.76, 1.14, and 1.06 eV, accordingly, indicating that they are indirect insulators and semiconductors. We also compute the DOS for substances, and our results on the band gap energies agree with the band structure. All substances are found to be transparent to low energy photons, which with optical conduction (4.82, 4.31, 5.78, 4.96) 1/fs and absorption (317317.48, 292855.12, 330008.48, 298493.21) cm-1 taking place in the UV range. The elastic analysis indicates that those substances are mechanically stable (Born stability). More particular, we found that Fr(Ca, Sr, Ge)Cl₃ and FrSnCl₃ are brittle and ductile in nature and that none of the substances are completely isotropic. Our examination of these substances' optical characteristics suggests that they could be viable options for use in sophisticated optoelectronic and smart window applications. Our results might offer a thorough understanding, prompting experimental research for additional analysis.

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钙钛矿JDCl3 （J = Fr, D = Ca, Sr, Ge, Sn）材料在智能窗口和光电子应用中的研究：计算预测

我们受到启发，利用基于密度泛函理论（DFT）的第一原理方法（以 CASTEP 代码表示）研究了卤化钫类包光体 JDCl3（J = Fr，D = Ca、Sr、Ge、Sn），以提高材料的功效。根据公差系数（0.83、0.78、1.00、0.72）和形成能（-3.937、-3.897、-3.612、-3.531），我们发现这些物质结构稳定。我们利用提出的伪电势相关 GGA-PBE 函数评估了当前物质的电学特性，从而深入了解了它们的行为方式。计算得出的 FrCaCl3、FrSrCl3、FrGeCl3 和 FrSnCl3 的带隙分别为 5.11、4.76、1.14 和 1.06 eV，表明它们是间接绝缘体和半导体。我们还计算了各物质的 DOS，带隙能的结果与带状结构一致。我们发现所有物质对低能量光子都是透明的，其光传导（4.82、4.31、5.78、4.96）1/fs 和吸收（317317.48、292855.12、330008.48、298493.21）cm-1 发生在紫外线范围内。弹性分析表明，这些物质具有机械稳定性（玻恩稳定性）。更具体地说，我们发现 Fr(Ca,Sr,Ge)Cl3 和 FrSnCl3 具有脆性和韧性，而且没有一种物质是完全各向同性的。我们对这些物质的光学特性进行的研究表明，它们可以成为精密光电和智能窗口应用的可行选择。我们的研究结果可能会使人们对这些物质有一个全面的了解，从而促使人们开展实验研究，进行更多的分析。

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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.