Details

Autor(en) / Beteiligte

• Wang, Xue-Qing
• Chen, Wei-Guang
• Zhu, Zhi-Li
• Jia, Yu

Titel

Electronic and Magnetic Properties Modulated by Adsorption of 3d Transition Metal Atoms in Monolayer and Bilayer MoS2 Sheets

Ist Teil von

• Acta metallurgica sinica : English letters, 2015-06, Vol.28 (6), p.793-798

Ort / Verlag

Beijing: The Chinese Society for Metals

Erscheinungsjahr

2015

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• 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.