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	Electronic structure, magnetoresistance and spin filtering in graphene|2 monolayer-CrI3(3)|graphene van der Waals magnetic tunnel junctions
	Zhang, Yibin1; Liu, Jie1; Deng, Renhao1; Shi, Xuan2,3; Tang, Huan1; Chen, Hong1; Yuan, Hongkuan1,4
	2022-10-04
摘要	In the pursuit of designing van der Waals magnetic tunneling junctions (vdW-MTJs) with two-dimensional (2D) intrinsic magnets, as well as to quantitatively reveal the microscopic nature governing the vertical tunneling pathways beyond the phenomenological descriptions on CrI3-based vdW-MTJs, we investigate the structural configuration, electronic structure and spin-polarized quantum transport of graphene|2 monolayer(2ML)-CrI3|graphene heterostructure with Ag(111) layers as the electrode, using density functional theory (DFT) and its combination of non-equilibrium Green's function (DFT-NEGF) methods. The in-plane lattice of CrI3 layers is found to be stretched when placed on the graphene (Gr) layer, and the layer-stacking does not show any site selectivity. The charge transfer between CrI3 and Gr layers make the CrI3 layer lightly electron-doped, and the Gr layer hole-doped. Excitingly, the inter-layer hybridization between graphene and CrI3 layers render the CrI3 layer metallic in the majority spin channel, giving rise to an insulator-to-half-metal transition. Due to the metallic/insulator characteristics of the spin-majority/minority channel of the 2ML-CrI3 barrier in vdW-MTJs, Gr|2ML-CrI3|Gr heterostructures exhibit an almost perfect spin filtering effect (SFE) near the zero bias in parallel magnetization, a giant tunneling magnetoresistance (TMR) ratio up to 2 x 10(4)%, and remarkable negative differential resistance (NDR). Our results not only give an explanation for the observed giant TMR in CrI3-based MTJs but also show the direct implications of 2D magnets in vdW-heterostructures.
DOI	10.1039/d2ra02988j
发表期刊	RSC ADVANCES
卷号	12期号:44页码:28533-28544
通讯作者	Shi, Xuan(shixuan@cigit.ac.cn) ; Yuan, Hongkuan(yhk10@swu.edu.cn)
收录类别	SCI
WOS记录号	WOS:000864393400001
语种	英语