First principles prediction of the magnetic properties of Fe-X₆ (X = S, C, N, O, F) doped monolayer MoS₂.
Using first-principles calculations, we have investigated the electronic structure and magnetic properties of Fe-X6 clusters (X = S, C, N, O, and F) incorporated in 4 × 4 monolayer MoS2, where a Mo atom is substituted by Fe and its nearest S atoms are substituted by C, N, O, and F. Single Fe and Fe-F6 substituions make the system display half-metallic properties, Fe-C6 and Fe-N6 substitutions lead to a spin gapless semiconducting behavior, and Fe-O6 doped monolayer MoS2 is semiconducting. Magnetic moments of 1.93, 1.45, 3.18, 2.08, and 2.21 μB are obtained for X = S, C, N, O, and F, respectively. The different electronic and magnetic characters originate from hybridization between the X and Fe/Mo atoms. Our results suggest that cluster doping can be an efficient strategy for exploring two-dimensional diluted magnetic semiconductors.
Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, Institute of Advanced Materials Physics, Faculty of Science, Tianjin University, Tianjin 300072, China.
Nan
N
Feng
Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, Institute of Advanced Materials Physics, Faculty of Science, Tianjin University, Tianjin 300072, China.
Wenbo
W
Mi
PSE Division, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia.
Yingchun
Y
Cheng
Core Laboratories, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia.
Zaibing
Z
Guo
PSE Division, King Abdullah University of Science and Technology (KAUST), Thuwal 23955-6900, Saudi Arabia.
Udo
U
Schwingenschlögl
Tianjin Key Laboratory of Low Dimensional Materials Physics and Preparation Technology, Institute of Advanced Materials Physics, Faculty of Science, Tianjin University, Tianjin 300072, China.
Haili
H
Bai