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Tunable Electronic and Magnetic Properties of 3<i>d</i> Transition Metal Atom-Intercalated Transition Metal Dichalcogenides: A Density Functional Theory Study
oleh: Yujie Liu, Guang Yang, Zhiwen He, Yanbiao Wang, Xianghong Niu, Sake Wang, Yongjun Liu, Xiuyun Zhang
| Format: | Article |
|---|---|
| Diterbitkan: | MDPI AG 2024-08-01 |
Deskripsi
Currently, intercalation has become an effective way to modify the fundamental properties of two-dimensional (2D) van der Waals (vdW) materials. Using density functional theory, we systematically investigated the structures and electronic and magnetic properties of bilayer transition metal dichalcogenides (TMDs) intercalated with 3<i>d</i> TM atoms (TM = Sc–Ni), TM@BL_MS<sub>2</sub> (M = Mo, V). Our results demonstrate that all the studied TM@BL_MS<sub>2</sub>s are of high stability, with large binding energies and high diffusion barriers of TM atoms. Interestingly, most TM@BL_MoS<sub>2</sub>s and TM@BL_VS<sub>2</sub>s are found to be stable ferromagnets. Among them, TM@BL_MoS<sub>2</sub>s (TM = Sc, Ti, Fe, Co) are ferromagnetic metals, TM@BL_MoS<sub>2</sub> (TM = V, Cr) and TM@BL_VS<sub>2</sub> (TM = Sc, V) are ferromagnetic half-metals, and the remaining systems are found to be ferromagnetic semiconductors. Exceptions are found for Ni@BL_MoS<sub>2</sub> and Cr@BL_VS<sub>2</sub>, which are nonmagnetic semiconductors and ferrimagnetic half-metals, respectively. Further investigations reveal that the electromagnetic properties of TM@BL_MoS<sub>2</sub> are significantly influenced by the concentration of intercalated TM atoms. Our study demonstrates that TM atom intercalation is an effective approach for manipulating the electromagnetic properties of two-dimensional materials, facilitating their potential applications in spintronic devices.