Structural, electronic, and magnetic properties of vanadium atom-adsorbed MoSe<sub>2</sub> monolayer

Structural, electronic, and magnetic properties of vanadium atom-adsorbed MoSe₂ monolayer

Liu Ping, Qin Zhen-Zhen, Yue Yun-Liang, Zuo Xu^†

(color online) (a) Top and (b) side views of pristine 4 × 4 MoSe₂ monolayer unit cell, (c) top and (d) side views of the stablest TMo configuration by structural optimization. Three adsorption sites, namely TMo, TSe, and TH are labeled in panel (a). The green, grey, and red balls represent Se, Mo, and V atoms, respectively.