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二维 WX(X = Cl、O、S、Se、Te)单层的光学和介电响应:基于密度泛函理论的综合研究。

Optical and dielectric response of two-dimensional WX (X = Cl, O, S, Se, Te) monolayers: A comprehensive study based on density functional theory.

机构信息

Department of Physics, Yeungnam University, Gyeongsan, Gyeongbuk, 38541, South Korea.

Department of Physics, Manipal University Jaipur, Jaipur, Rajasthan, 303007, India.

出版信息

Luminescence. 2023 Jul;38(7):1368-1373. doi: 10.1002/bio.4453. Epub 2023 Feb 15.

DOI:10.1002/bio.4453
PMID:36740829
Abstract

Here, we study the dielectric and optical properties of two-dimensional (2D) WX monolayers, where X is Cl, O, S, Se, and Te. First principle electronic band structure calculations reveal that all materials are direct band gap semiconductors except WO and WCl , which are found to be indirect band gap semiconducting 2D materials. The dielectric response of these materials is also systematically investigated. The obtained results suggest that these materials are suitable as dielectric materials to suppress unwanted signal noise. The optical properties of these 2D materials, such as absorption, reflection and extinction coefficients, refractive index, and optical conductivity, are also calculated from the dielectric function. It is found that these materials exhibit excellent optical response. The present electronic, dielectric, and optical findings indicate that WX monolayers have an opportunity in electronic, optical, and optoelectronic device applications.

摘要

在这里,我们研究了二维 (2D) WX 单层材料的介电和光学性质,其中 X 是 Cl、O、S、Se 和 Te。第一性原理电子能带结构计算表明,除 WO 和 WCl 外,所有材料均为直接带隙半导体,WO 和 WCl 被发现为间接带隙半导体二维材料。我们还系统地研究了这些材料的介电响应。所得结果表明,这些材料适合用作介电材料,以抑制不需要的信号噪声。从介电函数还计算了这些二维材料的光学性质,如吸收、反射和消光系数、折射率和光学电导率。结果发现,这些材料表现出优异的光学响应。目前的电子、介电和光学研究结果表明,WX 单层材料在电子、光学和光电设备应用方面具有潜力。

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