Electronic and magnetic properties of Re-doped single-layer MoS₂: A DFT study

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• 作者：Puju Zhao^a ; ^{p-j-zhao@163.com} ; Jiming Zheng^b ; Ping Guo^a ; Zhenyi Jiang^c ; ^{jiangzy@nwu.edu.cn} ; Like Cao^a ; Yun Wan^a
• 关键词：Single-layer MoS2 ; Re-doped ; Electronic and magnetic properties ; First principles method
• 刊名：Computational Materials Science
• 出版年：2017
• 出版时间：15 February 2017
• 年：2017
• 卷：128
• 期：Complete
• 页码：287-293
• 全文大小：1941 K
• 卷排序：128

文摘

The electronic and magnetic properties of Re-doped single-layer MoS2 have been systematically investigated. The obvious spin polarization is observed in all doping systems. Considerable magnetic moments (0.68μB for Mo-sub and 3.0μB for three adsorption configurations) are found. The mechanisms of spin polarization and magnetism are revealed by crystal field theory, charge analysis, and PDOS spectrum. Ferromagnetic ground state is observed in Mo-sub configuration.