二维MoSi2N4层状材料半掺杂Cr和W激发态的计算

IF 16.4 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY

Accounts of Chemical Research Pub Date : 2023-07-01 DOI:10.1117/1.JNP.17.036007

C. Liang, Xudong Tang, Wangyang Ding, Xinli Liu, Nan Chen, Xiang Lu

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引用次数: 0

摘要

摘要二维（2D）MoSi2N4单层的光学吸收特性经常是研究的焦点。通过在M位半掺杂Cr和W，研究了M位原子对MA2Z4系列材料光吸收性能的影响。结果表明，Cr和W元素半掺杂后，2D材料的原子层间距发生了一些变化，但整个晶体结构没有显著差异。Cr原子的半掺杂使MoSi2N4单层具有额外的吸收峰，Mo0.5Cr0.5Si2N4单分子层的最高吸收峰具有与波长相对应的大红移，吸收峰的宽度也大大提高。W元素的半掺杂导致Mo0.5W0.5Si2N4单层的最强吸收峰红移和最大吸收强度增加。

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Calculation of the excited states of two-dimensional MoSi2N4 layered material semi doped with Cr and W respectively

Abstract. The optical absorption properties of the two-dimensional (2D) MoSi2N4 monolayer is often a focus of research. By semi doping Cr and W at M sites, the influence of M-site atoms on the optical absorption properties of MA2Z4 series materials was investigated. The results show that the atomic layer spacing of 2D materials has some changes after the semi doping of the Cr and W elements, but the entire crystal structure is not significantly different. The semi doping of Cr atoms makes the MoSi2N4 monolayer have an additional absorption peak, the highest absorption peak of the Mo0.5Cr0.5Si2N4 monolayer has a large red shift corresponding to the wavelength, and the width of the absorption peak is also greatly improved. The semi doping of W element results in a red shift of the strongest absorption peak and an increase of the maximum absorption intensity of the Mo0.5W0.5Si2N4 monolayer.

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.