Electronic and Magnetic Properties Modulated by Adsorption of 3d Transition Metal Atoms in Monolayer and Bilayer MoS_2 Sheets  

作　　者：Xue-Qing Wang Wei-Guang Chen Zhi-Li Zhu Yu Jia 

机构地区：[1]International Joint Research Laboratory for Quantum Functional Materials of Henan, Zhengzhou University [2]School of Physics and Engineering, Zhengzhou University [3]Department of Physics and Electronic Science, Zhengzhou Normal University

出　　处：《Acta Metallurgica Sinica(English Letters)》2015年第6期793-798,共6页金属学报（英文版）

基　　金：financially supported by the National Basic Research Program of China (No. 2012CB921300)

摘　　要：The adsorption effects of 3d transitional metal （TM） adatoms on electronic and magnetic properties of monolayer and bilayer MoS2 sheets have been investigated by using first-principle calculations based on the density functional theory. The calculated results suggest that both monolayer and bilayer MoS2 sheets have power abilities of absorbing 3d TM atoms. The interlayer adsorption of bilayer MoSa is relatively more stable than the surface adsorption of monolayer MoS2. The 3d TM adatoms and the neighboring S atoms behave a clear covalent-binding character. It was found that TM adatoms induce certain impurity states within the band gap of the pristine MoS2 sheet which result in the systems magnetically semiconducting or half metallic. The adsorbed systems for Cr and Co on the surface of monolayer MoS2 sheet, as well as Sc, Cr and Fe in the interlayer of bilayer MoSa sheet exhibit half-metallic behavior. And the other 3d TM- adsorbed systems are magnetic semiconductor except for Ni species.The adsorption effects of 3d transitional metal （TM） adatoms on electronic and magnetic properties of monolayer and bilayer MoS2 sheets have been investigated by using first-principle calculations based on the density functional theory. The calculated results suggest that both monolayer and bilayer MoS2 sheets have power abilities of absorbing 3d TM atoms. The interlayer adsorption of bilayer MoSa is relatively more stable than the surface adsorption of monolayer MoS2. The 3d TM adatoms and the neighboring S atoms behave a clear covalent-binding character. It was found that TM adatoms induce certain impurity states within the band gap of the pristine MoS2 sheet which result in the systems magnetically semiconducting or half metallic. The adsorbed systems for Cr and Co on the surface of monolayer MoS2 sheet, as well as Sc, Cr and Fe in the interlayer of bilayer MoSa sheet exhibit half-metallic behavior. And the other 3d TM- adsorbed systems are magnetic semiconductor except for Ni species.

关 键 词：Transition metals ADSORPTION Ab initio calculation 

分 类 号：O647.3[理学—物理化学]