DFT Evaluation of Physical Characteristics of Novel Antiperovskites K3CuO and K3AgO for Optoelectronic and Thermoelectric Technologies

IF 3.9 3区化学 Q2 POLYMER SCIENCE

Journal of Inorganic and Organometallic Polymers and Materials Pub Date : 2024-10-15 DOI:10.1007/s10904-024-03414-8

Ahmad Ayyaz, Q. Mahmood, Syed Kashif Ali, Maha Naeem, Lamiaa Galal Amin, M. Basit Shakir, Imen Kebaili, Safwat A. Mahmoud

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引用次数: 0

Abstract

Antiperovskites have become the main focus of research and development in energy harvesting technologies. This research aims to evaluate the structural, electronic, optical, and thermoelectric characteristics of K₃CuO and K₃AgO using DFT-based calculations with the WIEN2K program. The cubic phase and thermal stability assessment has been ascertained by computing the tolerance factor and formation energy. The band configurations of the investigated antiperovskites have documented direct band gap values. Both materials exhibit semiconducting properties, with band gap values of 0.82 and 0.56 eV, respectively. The various properties of these studies have significant consequences on a range of optoelectronic and thermoelectric technologies. In addition, the optical characteristics have also been elucidated to determine the feasibility of materials for optoelectronic devices. The optical aspects have revealed that these antiperovskites might be promising options for infrared detectors and other IR-based optoelectronic applications. Thermoelectric attributes have been examined, and Figure of merit (ZT) values of 0.59 and 0.63 are obtained, which suggest their suitability for thermoelectric systems. The results of this research offer an extensive understanding of forecasting the characteristics of these substances and suggest their suitability for optoelectronic and thermoelectric technologies.

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光电子和热电技术用新型反钙钛矿K3CuO和K3AgO物理特性的DFT评价

反钙钛矿已成为能量收集技术研究和开发的主要焦点。本研究旨在利用WIEN2K程序进行基于dft的计算，评估K3CuO和K3AgO的结构、电子、光学和热电特性。通过计算容差系数和地层能量，确定了三次相和热稳定性评价。所研究的反钙钛矿的能带结构记录了直接带隙值。两种材料均具有半导体特性，带隙值分别为0.82和0.56 eV。这些研究的各种性质对一系列光电和热电技术产生了重大影响。此外，还阐明了光学特性，以确定材料用于光电器件的可行性。光学方面表明，这些反钙钛矿可能是红外探测器和其他基于红外的光电应用的有前途的选择。对热电特性进行了测试，得到的ZT值为0.59和0.63，表明其适合于热电系统。本研究的结果为预测这些物质的特性提供了广泛的理解，并表明它们适合光电和热电技术。

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 Inorganic and Organometallic Polymers and Materials 化学-高分子科学

CiteScore

8.30

自引率

7.50%

发文量

335

审稿时长

1.8 months

期刊介绍： Journal of Inorganic and Organometallic Polymers and Materials [JIOP or JIOPM] is a comprehensive resource for reports on the latest theoretical and experimental research. This bimonthly journal encompasses a broad range of synthetic and natural substances which contain main group, transition, and inner transition elements. The publication includes fully peer-reviewed original papers and shorter communications, as well as topical review papers that address the synthesis, characterization, evaluation, and phenomena of inorganic and organometallic polymers, materials, and supramolecular systems.