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

The electronic, magnetic, and optical absorption properties of partial metal adsorbed WS2 systems were calculated 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 1.09◊105 cm−1 at 448.3 nm. Therefore, metal adsorbed WS2 systems will be helpful for the studying of nano-spintronics and photovoltaics devices.