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.
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页数：7
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