Affiliation:
1. Key Laboratory of Display Materials and Photoelectric Devices, Ministry of Education, Tianjin Key Laboratory for Photoelectric Materials and Devices, National Demonstration Center for Experimental Function Materials, Education School of Material Science and Engineering, Tianjin University of Technology, Tianjin 300384, China
Abstract
The effects of Fe–NM (NM=B, C, N) co-doping on the stability, electronic structures, magnetic and optical properties of 2H-WSe2 monolayer are investigated in detail by spin-polarized density functional theory (DFT) calculations. The results show that the Fe-doped WSe2 monolayer exhibits magnetic half-metallicity (HM) with a 100% spin polarization due to the electrons partially occupied Fe [Formula: see text] and [Formula: see text] bonding states at the Femi level [Formula: see text], and eventually induces a magnetic moment of 2 [Formula: see text]. The Fe–B and Fe–N co-doped WSe2 monolayers show obvious spin-polarization and retain semiconductor character with an indirect bandgap of 0.034 eV and 0.220 eV, respectively, which can be attributed to the strong hybridization between the Fe [Formula: see text], [Formula: see text] states and [Formula: see text], [Formula: see text] orbitals at the [Formula: see text]. Interestingly, the Fe–C co-doped WSe2 monolayer exhibits a typical non-magnetic semiconductor due to the effective charge compensation between Fe and C atoms, leading to completely symmetrical spin-up and spin-down channel of [Formula: see text], [Formula: see text], [Formula: see text] and [Formula: see text] states near [Formula: see text]. Moreover, the optical properties of WSe2 monolayer can be effectively tuned by Fe–NM co-doping, which can attribute to the introduction of impurity state. The excellent magnetic HM, tunable magnetic, optical properties of Fe–NM co-doped WSe2 monolayers are of great significance for further application in the fields of spintronics, opto-electronics and magneto-optics devices.
Funder
Natural Science Foundation of Tianjin City
Tianjin Natural Science Foundation of China
Publisher
World Scientific Pub Co Pte Lt
Subject
Condensed Matter Physics,Statistical and Nonlinear Physics
Cited by
1 articles.
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