Effects of 3d transition-metal doping on electronic and magnetic properties of MoS2 nanoribbons

Literature Information

Publication Date 2014-11-26
DOI 10.1039/C4CP04579C
Impact Factor 3.676
Authors

Xiaoqing Tian, Lin Liu, Yu Du, Juan Gu, Jian-bin Xu, Boris I. Yakobson


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Abstract

The electronic and magnetic properties of MoS2 nanoribbons doped with 3d transitional metals (TMs) were investigated using first-principles calculations. Clean armchair MoS2 nanoribbons (AMoS2NRs) are nonmagnetic semiconductors whereas clean zigzag MoS2 nanoribbons (ZMoS2NRs) are metallic magnets. The 3d TM impurities tend to substitute the outermost cations of AMoS2NRs and ZMoS2NRs, which are in agreement with the experimental results reported. The magnetization of the 3d-TM-impurity-doped AMoS2NRs and ZMoS2NRs is configuration dependent. The band gap and carrier concentration of AMoS2NRs can be tuned by 3d-TM doping. Fe-doped AMoS2NRs exhibit ferromagnetic characteristics and the Curie temperature (TC) can be tuned using different impurity concentrations. Co-doped ZMoS2NRs are strongly ferromagnetic with a TC above room temperature.

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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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