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揭示KScCuCl和KYCuCl的结构、弹性、电子和光学性质：基于密度泛函理论的深入探究

Revealing the Structural, Elastic, Electronic, and Optical Properties of KScCuCl and KYCuCl: An In-Depth Exploration Using Density Functional Theory.

作者信息

Shah Saima Ahmad, Husain Mudasser, Rahman Nasir, Sfina Nourreddine, Elhadi Muawya, Tirth Vineet, Alotaibi Afraa, Khan Aurangzeb

机构信息

Department of Physics, Abdul Wali Khan University, Mardan 23200, Pakistan.

Department of Physics, Shaheed Benazir Bhutto Women University, Peshawar 00384, Pakistan.

出版信息

ACS Omega. 2024 Mar 29;9(14):16860-16867. doi: 10.1021/acsomega.4c01923. eCollection 2024 Apr 9.

DOI:10.1021/acsomega.4c01923
PMID:38617604
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC11007826/
Abstract

The optoelectronic, structural, and elastic properties of KScCuCl and KYCuCl double perovskite compounds were thoroughly investigated in this study using density functional theory. It is observed that both compounds exhibit exceptional structural and mechanical stability. The structural stability is assessed using Goldsmith's tolerance factor (), with values approaching unity indicating a reliable cubic perovskite structure. Phonon stability was ensured by the absence of negative energy formations and only real frequencies in the phonon calculations. Applying the finite displacement method also provided further evidence of the compounds' thermodynamic stability. The electronic properties analysis revealed that KScCuCl and KYCuCl are narrow band gap semiconductors, with band gap values of 1.8 and 2.5 eV, respectively. This was confirmed by analyzing the density of states. Furthermore, the optical properties exhibited transparency at lower photon energies and significant absorption at higher energies. These exciting findings suggest that KScCuCl and KYCuCl have promising applications in high-frequency UV devices.

摘要

本研究利用密度泛函理论对KScCuCl和KYCuCl双钙钛矿化合物的光电、结构和弹性性质进行了深入研究。观察到这两种化合物均表现出优异的结构和机械稳定性。使用戈德史密斯容差因子（）评估结构稳定性，其值接近1表明具有可靠的立方钙钛矿结构。通过在声子计算中不存在负能量形成且只有实频率来确保声子稳定性。应用有限位移方法也进一步证明了化合物的热力学稳定性。电子性质分析表明，KScCuCl和KYCuCl是窄带隙半导体，带隙值分别为1.8和2.5 eV。这通过态密度分析得到了证实。此外，光学性质在较低光子能量下表现出透明度，在较高能量下表现出显著吸收。这些令人兴奋的发现表明，KScCuCl和KYCuCl在高频紫外器件中具有广阔的应用前景。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ff8/11007826/a7436c208a9c/ao4c01923_0009.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ff8/11007826/a7436c208a9c/ao4c01923_0009.jpg
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https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ff8/11007826/0fbb55f09ef0/ao4c01923_0004.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ff8/11007826/6356001812d3/ao4c01923_0005.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ff8/11007826/cf66113576d3/ao4c01923_0006.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ff8/11007826/8546ec742f30/ao4c01923_0007.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ff8/11007826/a77614b1bbce/ao4c01923_0008.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/3ff8/11007826/a7436c208a9c/ao4c01923_0009.jpg

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