Electronic and magnetic properties of 3d transition metal doped MoSe2 monolayer

Publication date: Available online 27 September 2019Source: Physica E: Low-dimensional Systems and NanostructuresAuthor(s): Yi Tian, Zhipeng Zhu, Zhizhong Ge, An Sun, Quan Zhang, Songlei Huang, Hongping Li, Jian MengAbstractChemical doping represents one of the most effective methods to modulate promising performance of materials for practical applications. Here, the atomic structures and electronic properties of 3d transition metal Mn, Fe, Co, and Ni incorporated MoSe2 monolayer have been systematically investigated by using density functional theory calculations. Structural analyses indicate that all doped systems almost maintain the original structure-type of MoSe2 in spite of a slight lattice distortion. Formation energies elucidate that they are more preferred under Se-rich conditions than Mo-rich conditions, and Mn incorporation is the most thermodynamically favorable under either condition. Electronic transport property is enhanced via introducing flat impurity bands within the band gap. A semimetal behavior is realized in Fe-doped case. In particular, pronounced magnetic characters are induced by Mn, Fe, Co, Ni impurity with a total magnetic moment of 1.074 μB, 1.963 μB, 2.760 μB, 1.765 μB, respectively. Our findings suggest that transition metal doping is an effective strategy for future design of MoSe2-based target technological applications.Graphical abstract
Source: Physica E: Low dimensional Systems and Nanostructures - Category: Nanotechnology Source Type: research
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