DFT study of elastic, structural, and optical properties of K2InAgZ6 (Z = Cl, Br, I) perovskites: potential for optoelectronic applications

IF 3.3 3区工程技术 Q2 ENGINEERING, ELECTRICAL & ELECTRONIC

Optical and Quantum Electronics Pub Date : 2024-11-20 DOI:10.1007/s11082-024-07769-7

Sohail Ahmad, Muhammad Zakria, Khalid M. Alotaibi, Tabasum Huma, Nadimullah Hakimi, Rawaid Ali, Qasimullah, Akif Safeen, Jing Feng, Syed Hatim Shah

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引用次数: 0

Abstract

In this article, a comprehensive research was carried out to investigate the elastic, structural, and optoelectronic properties of double perovskite compounds K₂InAgCl₆, K₂InAgBr₆, and K₂InAgI₆ by using density functional theory. Goldsmith’s tolerance factor (t_G), whose values are near to unity, was used to assess the structural stability of the cubic perovskite structure. According to the analysis of electronic characteristic, K₂InAgCl₆, K₂InAgBr₆, and K₂InAgI₆ are semiconductors with a tiny band gap, calculated using the mBJ-PBE sol potential with band gap values of 2.48 eV, 1.47 eV, and 0.23 eV, respectively. A comprehensive analysis of the optical characteristics of these compounds was conducted across an energy range from 0 to 10 eV. The results revealed that K₂InAgCl₆, K₂InAgBr₆, and K₂InAgI₆ exhibit significant conductivity and absorbance properties in wide energy ranges, which is confirmed by density of states analysis. Moreover, the optical characteristics shows that lower photon energy relates to high optical transmission, while higher energies result in more optical absorption of material. These results demonstrate that K₂InAgCl₆, K₂InAgBr₆, and K₂InAgI₆ are viable material candidates for use in high-frequency UV optical devices.

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K2InAgZ6（Z = Cl、Br、I）包晶的弹性、结构和光学特性的 DFT 研究：光电应用潜力

本文采用密度泛函理论，对双包晶化合物 K2InAgCl6、K2InAgBr6 和 K2InAgI6 的弹性、结构和光电特性进行了全面研究。戈德史密斯公差因子（tG）的值接近于一，被用来评估立方包晶结构的稳定性。根据电子特性分析，K2InAgCl6、K2InAgBr6 和 K2InAgI6 是具有微小带隙的半导体，利用 mBJ-PBE 溶胶势计算的带隙值分别为 2.48 eV、1.47 eV 和 0.23 eV。在 0 至 10 eV 的能量范围内对这些化合物的光学特性进行了全面分析。结果表明，K2InAgCl6、K2InAgBr6 和 K2InAgI6 在宽能量范围内表现出显著的导电性和吸光特性，这一点通过态密度分析得到了证实。此外，光学特性表明，光子能量越低，材料的光学透射率越高，而能量越高，材料的光学吸收率越高。这些结果表明，K2InAgCl6、K2InAgBr6 和 K2InAgI6 是可用于高频紫外光器件的候选材料。

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

Optical and Quantum Electronics 工程技术-工程：电子与电气

CiteScore

4.60

自引率

20.00%

发文量

810

审稿时长

3.8 months

期刊介绍： Optical and Quantum Electronics provides an international forum for the publication of original research papers, tutorial reviews and letters in such fields as optical physics, optical engineering and optoelectronics. Special issues are published on topics of current interest. Optical and Quantum Electronics is published monthly. It is concerned with the technology and physics of optical systems, components and devices, i.e., with topics such as: optical fibres; semiconductor lasers and LEDs; light detection and imaging devices; nanophotonics; photonic integration and optoelectronic integrated circuits; silicon photonics; displays; optical communications from devices to systems; materials for photonics (e.g. semiconductors, glasses, graphene); the physics and simulation of optical devices and systems; nanotechnologies in photonics (including engineered nano-structures such as photonic crystals, sub-wavelength photonic structures, metamaterials, and plasmonics); advanced quantum and optoelectronic applications (e.g. quantum computing, memory and communications, quantum sensing and quantum dots); photonic sensors and bio-sensors; Terahertz phenomena; non-linear optics and ultrafast phenomena; green photonics.