Modulation of the magnetic, electronic, and optical behaviors of WS2 after metals adsorption: A first-principles study

被引：57

作者：

Yang, Kunqi ^{[1
]}

Cui, Zhen ^{[1
,2
]}

Li, Enling ^{[1
]}

Shen, Yang ^{[1
]}

Zhang, Lin ^{[1
]}

Ma, Deming ^{[1
]}

Yuan, Zhihao ^{[1
]}

Dong, Yanbo ^{[1
]}

Zhang, Shuang ^{[2
]}

机构：

[1] Xian Univ Technol, Sch Sci, Xian 710048, Peoples R China

[2] Xian Univ Technol, Sch Automat & Informat Engn, Xian 710048, Peoples R China

来源：

CHEMICAL PHYSICS | 2023年 / 571卷

基金：

中国博士后科学基金; 中国国家自然科学基金;

关键词：

Adsorption; Electronic; Magnetism; Optical absorption; Metals; WS2; 2-DIMENSIONAL MATERIALS; 2D SEMICONDUCTOR; MONOLAYER WS2; GRAPHENE; SPIN; HETEROSTRUCTURES; OPTOELECTRONICS; PHOSPHORENE; PHOTONICS; PRISTINE;

D O I：

10.1016/j.chemphys.2023.111903

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The electronic, magnetic, and optical absorption properties of partial metal adsorbed WS2 systems were calcu-lated by using the first-principles approach. The optimal adsorption sites corresponding to each metal adsorption on the WS2 system are diverse. The Pt-, Mg-, and Zn-WS2 systems are non-magnetic semiconductors, and the Ag-, Au-, Cr-, Fe-, Mn-, Mo-, Nb-, Ni-, and Ti-WS2 systems appear magnetic semiconductors. Whereas the Ca-, Li-, and Na-WS2 systems exhibit magnetic metal properties. The Ca-and Nb-WS2 systems have a significant red-shift tendency in the ultraviolet region. In particular, the adsorption of Ca and Nb enhance the absorption of WS2 in the ultraviolet region. The Nb-WS2 system has a strong absorption peak intensity that reached 1.09LOZENGE105 cm-1 at 448.3 nm. Therefore, metal adsorbed WS2 systems will be helpful for the studying of nano-spintronics and photovoltaics devices.

引用

页数：7

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