CsCuO 的结构、机械、电子和光学特性的第一原理研究

IF 1.5 4区 物理与天体物理 Q3 PHYSICS, CONDENSED MATTER Physica Status Solidi B-basic Solid State Physics Pub Date : 2024-07-04 DOI:10.1002/pssb.202400125
Jing Liu, Qi‐Jun Liu, Zheng‐Tang Liu, Zhi‐Xin Bai
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引用次数: 0

摘要

本研究采用第一原理平面波伪势技术和基于密度泛函理论的局部密度近似方法,对正交菱形 CsCuO 进行了全面分析,重点关注其结构、电子、机械和光学特性。推导出的结构参数与之前报告的实验数据非常吻合。计算结果表明,CsCuO 具有良好的机械稳定性和一定的韧性。电子特性研究表明,CsCuO 是一种直接带隙半导体。电荷密度和种群分析表明,O 和 Cu 之间形成共价键。光学特性结果表明,CsCuO 对入射光具有良好的通过性,表明 CsCuO 是一种出色的透明材料。在可见光和红外光区域,CsCuO 的吸收系数较低,主要表现为紫外线吸收。反射主要分布在高能量区,在可见光区不超过 25%。它可用于要求光反射较少的领域和医用紫外线消毒设备的制造。
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First‐Principles Studies of Structural, Mechanical, Electronic, and Optical Properties of CsCuO
This study presents a comprehensive analysis of the orthorhombic CsCuO, focusing on its structural, electronic, mechanical, and optical properties, which uses the first‐principles plane wave pseudopotential technique and local density approximation methods based on density functional theory. The derived structural parameters closely match the previously reported experimental data. The calculated results show that CsCuO is mechanically stable and exhibits a certain toughness. Research on electronic properties shows that CsCuO is a direct‐bandgap semiconductor. Charge density and population analysis show that covalent bonds are formed between O and Cu. The optical property results show that CsCuO has good passability to incident light, indicating that CsCuO is an excellent transparent material. In the visible and infrared light regions, CsCuO has a low absorption coefficient, mainly manifested as ultraviolet absorption. Reflection is mainly distributed in the high‐energy region and does not exceed 25% in the visible light region. It can be used in fields that require less light reflection and the manufacture of medical ultraviolet disinfection equipment.
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来源期刊
Physica Status Solidi B-basic Solid State Physics
Physica Status Solidi B-basic Solid State Physics 物理-物理:凝聚态物理
CiteScore
3.30
自引率
6.20%
发文量
321
审稿时长
2 months
期刊介绍: physica status solidi is devoted to the thorough peer review and the rapid publication of new and important results in all fields of solid state and materials physics, from basic science to applications and devices. Being among the largest and most important international publications, the pss journals publish review articles, letters and original work as well as special issues and conference contributions. physica status solidi b – basic solid state physics is devoted to topics such as theoretical and experimental investigations of the atomistic and electronic structure of solids in general, phase transitions, electronic and optical properties of low-dimensional, nano-scale, strongly correlated, or disordered systems, superconductivity, magnetism, ferroelectricity etc.
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