Novel Cs2AuIMIIIF6 (M = As, Sb) double halide perovskites: sunlight and industrial waste heat management device applications

IF 2.9 3区化学 Q3 CHEMISTRY, PHYSICAL

Physical Chemistry Chemical Physics Pub Date : 2025-02-12 DOI:10.1039/d4cp04293j

Shuaib Mahmud, Usama Ahmed, Md. Atik Uz Zaman Atik, Md. Mukter Hossain, Md. Mohi Uddin, Md. Ashraf Ali

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Abstract

The upcoming lead-free double halide perovskites are sustainable alternatives to lead perovskites in renewable energy technologies. This study conducted a comprehensive investigation into the structural, electronic, optical, and thermoelectric properties of novel Cs₂Au^IM^IIIF₆ (M = As, Sb) double halide perovskites using a density functional theory-based approach. The tolerance factors and negative formation energies, as well as analysis of phonon dispersion, confirm structural and dynamic stability. There are favorable values of elastic coefficients and Pugh's and Poisson's ratios, which prove that there is mechanical stability, and ductility is also proven. The compounds show indirect band gaps of 1.144 eV (Cs₂AuAsF₆) and 1.746 eV (Cs₂AuSbF₆), which fall within the range of absorption of visible light. Optical analysis reveals high absorption coefficients, thereby making this material suitable for photovoltaic applications. Thermoelectric properties show moderate ZT values of approximately 0.64 and 0.61 at 500 K, which signify their application for waste heat recovery. Thus, the currently presented work proves the potential of Cs₂Au^IM^IIIF₆ (M = As, Sb) perovskites as effective materials from an environmental perspective for energy harvesting devices.

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新型 Cs2AuIMIIIF6（M = As、Sb）双卤化物过氧化物：日光和工业废热管理设备应用

即将问世的无铅双卤化物过氧化物是可再生能源技术中铅过氧化物的可持续替代品。本研究采用基于密度泛函理论的方法，对新型 Cs2AuIMIIIF6（M = As、Sb）双卤化物包晶石的结构、电子、光学和热电特性进行了全面研究。公差系数和负形成能以及声子色散分析证实了结构和动态稳定性。弹性系数、普氏比和泊松比的良好值证明了其机械稳定性和延展性。这些化合物的间接带隙分别为 1.144 eV（Cs2AuAsF6）和 1.746 eV（Cs2AuSbF6），属于可见光的吸收范围。光学分析表明，这种材料具有很高的吸收系数，因此适合光电应用。热电特性显示，在 500 K 时，ZT 值约为 0.64 和 0.61，处于中等水平，这表明该材料可用于废热回收。因此，目前介绍的工作证明，从环境角度来看，Cs2AuIMIIIF6（M = As、Sb）包晶有可能成为能量收集设备的有效材料。

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来源期刊

Physical Chemistry Chemical Physics 化学-物理：原子、分子和化学物理

CiteScore

5.50

自引率

9.10%

发文量

2675

审稿时长

2.0 months

期刊介绍： Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.