journal article·2025-01-06

Study on the effects of strain and electrostatic doping on the magnetic anisotropy of GaN/VTe2 van der waals heterostructure

Junjun Xue, Wei Chen, Shanwen Hu, Zhouyu Chen, Haoyu Fang, Ting Zhi, Pengfei Shao, Qing Cai, Guofeng Yang, Yan Gu, Jin Wang, Dunjun Chen

Nanotechnology· Volume 36· Issue 1
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Abstract

Abstract Using a first-principles approach, this study delves into the effects of strain and electrostatic doping on the electronic and magnetic properties of the GaN/VTe2 van der Waals (vdW) heterostructure. The results reveal that when the GaN/VTe2 vdW heterostructure is doped with 0.1 h/0.2 h of electrostatic charge, its magnetization direction undergoes a remarkable reversal, shifting from out-of-plane orientation to in-plane direction. Therefore, we conduct a thorough investigation into the influence of electron orbitals on magnetic anisotropy energy. In addition, as the strain changes from −1% to 1%, the 100% spin polarization region of the GaN/VTe2 vdW heterostructure becomes smaller. It is worth noting that at a doping concentration of 0.1 h, the GaN/VTe2 vdW heterostructure has a Curie temperature of 30 K above room temperature. This comprehensive study provides valuable insights and provides a reference for analyzing the electronic and magnetic properties of low-dimensional systems.
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Research context

OpenAlex topics: 2D Materials and Applications · MXene and MAX Phase Materials · Boron and Carbon Nanomaterials Research

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References (34)

Show source-provided references
1. Van der waals spin valves10.1103/PhysRevLett.121.067701 ↗
2. Magnetic tunnel junctions10.1016/S1369-7021(06)71693-5 ↗
3. Single layers and multilayers of GaN and AlN in square-octagon structure: stability, electronic properties, and functionalization10.1103/PhysRevB.96.205427 ↗
4. Orbitally driven low thermal conductivity of monolayer gallium nitride (GaN) with planar honeycomb structure: a comparative study10.1039/C7NR01271C ↗
5. The emergence and prospects of deep-ultraviolet light-emitting diode technologies10.1038/s41566-019-0359-9 ↗
6. Band-gap tunable 2D hexagonal (GaN)1‒X(ZnO)X solid-solution nanosheets for photocatalytic water splitting10.1021/acsami.9b21793 ↗
7. Theoretical prediction of two-dimensional ZnO/GaN van der waals heterostructure as a photocatalyst for water splitting10.1016/j.chemphys.2019.110539 ↗
8. Two-dimensional gallium nitride realized via graphene encapsulation10.1038/nmat4742 ↗
9. Temperature dependent spin transport investigations in single layer VTe210.1016/j.jallcom.2018.08.170 ↗
10. Effects of strain and stacking patterns on the electronic structure, valley polarization and magnetocrystalline anisotropy of layered VTe210.1016/j.apsusc.2020.148098 ↗
11. Room temperature ferromagnetism and transport properties in InN/VTe2 van der waals heterostructures10.1016/j.apsusc.2022.153781 ↗
12. van der waals epitaxial growth of atomically thin 2D metals on dangling-bond-free WSe2 and WS210.1002/adfm.201806611 ↗
13. QuantumATK: an integrated platform of electronic and atomic-scale modelling tools10.1088/1361-648X/ab4007 ↗
14. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
15. On the limited memory BFGS method for large scale optimization math10.1007/BF01589116 ↗
16. Approximation to density functional theory for the calculation of band gaps of semiconductors10.1103/PhysRevB.78.125116 ↗
17. First-principles calculations of the electronic structure and spectra of strongly correlated systems: the LDA+Umethod10.1088/0953-8984/9/4/002 ↗
18. Newtype single-layer magnetic semiconductor in transition-metal dichalcogenides (X=S, Se and Te)10.1038/srep32625 ↗
19. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu10.1063/1.3382344 ↗
20. Hybrid functionals based on a screened coulomb potential10.1063/1.1564060 ↗
21. PHON: a program to calculate phonons using the small displacement method10.1016/j.cpc.2009.03.010 ↗
22. Spin-orbit coupling and spin current in mesoscopic devices10.1007/s11433-012-4957-5 ↗
23. Ab initio calculations of exchange interactions, spin-wave stiffness constants, and curie temperatures of Fe,Co, and Ni.10.1103/PhysRevB.64.174402 ↗
24. Janus Ga2SeTe: a promising candidate for highly efficient solar cells10.1002/solr.201900321 ↗
25. Magnetic and phonon transport properties of two-dimensional room-temperature ferromagnet VSe210.1007/s10853-021-06311-4 ↗
26. Monolayer II–VI semiconductors: a first-principles prediction10.1103/PhysRevB.92.115307 ↗
27. GaN: from three- to two-dimensional single-layer crystal and its multilayer van der waals solids10.1103/PhysRevB.93.085431 ↗
28. Electronic structure and magnetism of mte2 (m=ti, v, cr, Mn, Fe, Co and Ni) monolayers10.1016/j.jmmm.2020.166878 ↗
29. Spin current, spin accumulation and spin hall effect10.1088/1468-6996/9/1/014105 ↗
30. Ferromagnetic kitaev interaction and the origin of large magnetic anisotropy in α-RuCl3.10.1038/s41567-020-0874-0 ↗
31. Pressure tuning of bond-directional exchange interactions and magnetic frustration in the hyperhoneycomb iridate β−Li2IrO310.1103/PhysRevB.96.140402 ↗
32. Magnetocrystalline anisotropy of Fe-basedAlloys: validity of approximate methods to treat the spin-orbit interaction
33. Out- versus in-plane magnetic anisotropy of free Fe and Co nanocrystals: tight-binding and first-principles studies10.1103/PhysRevB.90.205409 ↗
34. Computational prediction of a two-dimensional semiconductor SnO2 with negative poisson’s ratio and tunable magnetism by doping10.1103/PhysRevB.102.195408 ↗