Probing optoelectronic and thermoelectric properties of double perovskite halides Li2CuInY6 (Y = Cl, Br, I) for energy conversion applications

IF 1 4区材料科学

Journal of Ovonic Research Pub Date : 2024-05-15 DOI:10.15251/jor.2024.203.333

N. Ahmad Noor, F. Nasrullah, H. Elansary, S. Mumtaz

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引用次数: 0

Abstract

Recently, double perovskite halides (DPHs) become crucial due to their potential applications in optoelectronic devices due to their stability, non-toxicity, superior oxidation resistance, high conversion efficiency, and high temperature stability. In the current study, we explored DPHs Li2CuInY6 (Y = Cl, Br, I) employing Wien2k package to analyze the structural stability, optoelectronic and thermoelectric features. The formation energy and Born stability criteria are computed to confirm thermodynamic and structural stability. Studied DPHs have direct bandgaps nature investigated by modified Becke and Johnson (mBJ) potential. Calculated values of bandgap decreases, when replace halide ion from Cl to I, indicate tuning from visible to infrared (IR) region of electromagnetic spectrum. Their band edge tuning across the visible to infrared border is reliant on replacement, which makes them suitable for projects involving opto-electronic devices. Further, optical features are investigated in terms of incident photon energy in order to assess the optical output. Lastly, electronic thermoelectric performance is computed using the figure of merit (ZT) for all DPs. Computed results of direct bandgap and optical behavior show that DP Li2CuInCl6 can be used as photovoltaic devices as compared to DPs Li2CuInBr6 and Li2CuInI6.

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探测双包晶卤化物 Li2CuInY6（Y = Cl、Br、I）的光电和热电特性，促进能量转换应用

最近，双包晶卤化物（DPHs）因其稳定性、无毒性、优异的抗氧化性、高转换效率和高温稳定性而成为光电器件中的重要潜在应用。在当前的研究中，我们利用 Wien2k 软件包探索了 DPHs Li2CuInY6（Y = Cl、Br、I），分析了其结构稳定性、光电和热电特性。通过计算形成能和博恩稳定性标准，确认了热力学和结构的稳定性。所研究的 DPH 具有直接带隙性质，通过修正的贝克和约翰逊（mBJ）电位进行了研究。将卤离子从 Cl 替换为 I 时，带隙的计算值会减小，这表明电磁波谱可从可见光区调谐到红外（IR）区。它们在可见光和红外线之间的带边调谐依赖于置换，这使它们适用于涉及光电子器件的项目。此外，还根据入射光子能量对光学特征进行了研究，以评估光学输出。最后，利用所有 DP 的功勋值（ZT）计算电子热电性能。直接带隙和光学行为的计算结果表明，与 Li2CuInBr6 和 Li2CuInI6 相比，DP Li2CuInCl6 可用作光电器件。

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 Ovonic Research Materials Science-Electronic, Optical and Magnetic Materials

CiteScore

1.60

自引率

20.00%

发文量

期刊介绍： Journal of Ovonic Research (JOR) appears with six issues per year and is open to the reviews, papers, short communications and breakings news inserted as Short Notes, in the field of ovonic (mainly chalcogenide) materials for memories, smart materials based on ovonic materials (combinations of various elements including chalcogenides), materials with nano-structures based on various alloys, as well as semiconducting materials and alloys based on amorphous silicon, germanium, carbon in their various nanostructured forms, either simple or doped/alloyed with hydrogen, fluorine, chlorine and other elements of high interest for applications in electronics and optoelectronics. Papers on minerals with possible applications in electronics and optoelectronics are encouraged.