期刊
JOURNAL OF PHYSICAL CHEMISTRY C
卷 125, 期 30, 页码 16700-16710出版社
AMER CHEMICAL SOC
DOI: 10.1021/acs.jpcc.1c03915
关键词
-
资金
- Natural Science Foundation of China [11904203]
- Fundamental Research Funds of Shandong University [2019GN065]
2D FeX3 (X = F, Cl, Br, and I) with intrinsic ferromagnetism and different semiconductor characteristics have been successfully fabricated, showing potential applications in electronics and spintronics. Charge doping can alter their magnetic properties, making them versatile materials for various technological advancements.
Two-dimensional (2D) intrinsic ferromagnetic (FM) semi-conductors (SCs) are urgent for spintronics. FeX3 (X = F, Cl, Br, and I) monolayers with intrinsic ferromagnetism are fabricated by density functional theory and confirmed by a global minimum search. FeX3 (X = F, Cl, Br, and I) show a FM ground state, while an AFM-ZZ order has the second lowest energy. FeX3 (X = F, Cl, Br, and I) have a Curie temperature (Tc) of 56, 716, 116, and 148 K, respectively. FeX3 (X = F and Cl) are bipolar magnetic semiconductors (BMSs), while FeX3 (X = Br and I) are half-semiconductors (HSCs). FeF3 has a direct gap of 4.78 eV, while FeX3 (X = Cl, Br, and I) have indirect band gaps of 2.92, 2.36, and 1.69 eV, respectively. They show perpendicular magnetic anisotropy, with a magnetic anisotropy energy (MAE) of 0.08, 0.11, 0.59, and 3.19 meV, respectively. All FeX3 show good dynamical and thermal stability. Moreover, charge doping can transform FeCl3 from the BMS with an FM order to a half-metal (HM) with ferrimagnetic (Ferrim) or FM orders. However, FeI3 could be transformed from the HSC with an FM order into an HM with Ferrim or FM orders. The high T-c, large MAE, and tunable electromagnetic properties suggest that 2D FeX3 (X = F, Cl, Br, and I) are promising magnetic SCs for potential application in electronics and spintronics.
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