Investigating the structural, electronic, and optical properties of the novel double perovskite K2AgBiI6 using DFT

IF 2.6 4区 材料科学 Q3 MATERIALS SCIENCE, MULTIDISCIPLINARY
Mohamed Karouchi, Abdelkebir Ejjabli, Omar Bajjou, Jamal Guerroum, Mohamed Al-Hattab, Mohamed A. Basyooni-M. Kabatas, Khalid Rahmani, Youssef Lachtioui
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Abstract

In this groundbreaking study, we unveil the remarkable structural, electronic, and optical Properties of the newly discovered double perovskite material, K2AgBiI6, presenting a paradigm shift in materials science. The unique crystal structure and diverse atomic interactions inherent in this double perovskite make it an up-and-coming candidate for various technological applications, particularly in photovoltaics; owing to its stability and resistance to heat and humidity, we aim to shed light on the extraordinary potential of K2AgBiI6. Our study provides valuable insights for researchers engaged in tailored material design. We anticipate that the exceptional electronic properties of K2AgBiI6 will not only redefine the boundaries of materials engineering but also catalyze unprecedented advances in sustainable technology. Employing the powerful computational tool CASTEP, we conducted detailed electronic structure calculations within the framework of Density Functional Theory (DFT) to unravel the electronic properties of the double perovskite K2AgBiI6. Our investigation thoroughly explored structural properties, band structure, total density of states (DOS), and partial density of states (PDOS). Furthermore, we systematically examined the influence of different exchange-correlation functionals, including LDA, GGA, and m-GGA, on the electronic and optical features of the material by presenting a comparative analysis of these approximations.
利用 DFT 研究新型双包晶石 K2AgBiI6 的结构、电子和光学特性
在这项开创性的研究中,我们揭示了新发现的双包晶石材料 K2AgBiI6 的非凡结构、电子和光学特性,为材料科学带来了范式转变。K2AgBiI6 具有独特的晶体结构和多样化的原子相互作用,使其成为各种技术应用(尤其是光伏技术)的新兴候选材料;由于其稳定性和耐热性及耐湿性,我们旨在揭示 K2AgBiI6 的非凡潜力。我们的研究为从事定制材料设计的研究人员提供了宝贵的见解。我们预计,K2AgBiI6 的优异电子特性不仅将重新定义材料工程的界限,还将推动可持续技术取得前所未有的进步。我们利用功能强大的计算工具 CASTEP,在密度泛函理论(DFT)框架内进行了详细的电子结构计算,以揭示双包晶石 K2AgBiI6 的电子特性。我们的研究深入探讨了结构特性、能带结构、总态密度(DOS)和部分态密度(PDOS)。此外,我们还系统地研究了不同交换相关函数(包括 LDA、GGA 和 m-GGA)对材料电子和光学特性的影响,并对这些近似值进行了比较分析。
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
Frontiers in Materials
Frontiers in Materials Materials Science-Materials Science (miscellaneous)
CiteScore
4.80
自引率
6.20%
发文量
749
审稿时长
12 weeks
期刊介绍: Frontiers in Materials is a high visibility journal publishing rigorously peer-reviewed research across the entire breadth of materials science and engineering. This interdisciplinary open-access journal is at the forefront of disseminating and communicating scientific knowledge and impactful discoveries to researchers across academia and industry, and the public worldwide. Founded upon a research community driven approach, this Journal provides a balanced and comprehensive offering of Specialty Sections, each of which has a dedicated Editorial Board of leading experts in the respective field.
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