Adsorption of 3d transition-metal atom on InSe monolayer: A first-principles study

作者：Ju, Weiwei; Li, Tongwei; Zhou, Qingxiao; Li, Haisheng; Li, Xiaohong; Ma, Dongwei^*

来源：Computational Materials Science, 2018, 150: 33-41.

DOI：10.1016/j.commatsci.2018.03.067

• First-principles calculation
• InSe monolayer
• 3d transition metal atoms
• Adsorption
• Magnetism

The adsorption of 3d transition metal (TM) atoms (from Sc to Zn) on the InSe monolayer is studied by using density functional theory. The most preferable adsorption site is on top of In atoms for Sc, Ti, and V atoms, while the other seven 3d TM atoms (from Cr to Zn) are found to prefer the hollow adsorption site of InSe monolayer. The sizable adsorption energies are obtained for these systems except Zn-InSe system. The electrons are transferred from the adsorbed TM atoms to the support, thus a n-doping effect is achieved in the InSe monolayer by the TM atoms adsorption. The interesting magnetic properties are exhibited in those TM-InSe systems for TM from Sc to Co, which can be understood based on the orbital alignments and occupations of adsorbed TM atoms. The spin configurations are listed for each system. Our results indicate that great potential exists in these systems for 2D InSe utilization in nanoelectronics and spintronics.

• 出版日期2018-7
• 单位安阳师范学院; 河南大学