Interface depended electronic and magnetic properties of vertical CrI3/WSe2 heterostructures

Ge, Mei; Su, Yan; Wang, Han; Yang, Guohui; Zhang, Junfeng

doi:10.1039/c9ra01825e

Interface depended electronic and magnetic properties of vertical CrI₃/WSe₂ heterostructures

Journal Article · Tue May 14 00:00:00 EDT 2019 · RSC Advances

DOI:https://doi.org/10.1039/c9ra01825e· OSTI ID:2470872

Ge, Mei ^[1]; ^[2]; Wang, Han ^[3]; Yang, Guohui ^[1]; ^[1]

Shanxi Normal University, Linfen (China)
Dalian University of Technology (China)
Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Owing to the great potential applications in information processing and storage, two-dimensional (2D) magnetic materials have recently attracted significant attention. Here, using first-principles calculations, we investigate the electronic and magnetic properties of the van der Waals CrI₃/WSe₂ heterostructures. We find that after forming heterostructures, monolayer CrI₃ undergoes a direct to indirect band gap transition and its gap size is greatly reduced. In particular, the out-plane spin quantization axis of monolayer CrI₃ is tuned into in-plane for most stacking configurations of CrI₃/WSe₂. We further reveal that the transition of the easy magnetization direction is mainly originated from the hybridization between Cr-d and Se-p orbitals. These theoretical results provide a useful picture for the electronic structure and magnetic anisotropy behaviors in vertical CrI₃/WSe₂ heterostructures.

View Accepted Manuscript (DOE)

Research Organization:: Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-05CH11231

OSTI ID:: 2470872

Journal Information:: RSC Advances, Journal Name: RSC Advances Journal Issue: 26 Vol. 9; ISSN 2046-2069

Publisher:: Royal Society of ChemistryCopyright Statement

Country of Publication:: United States

Language:: English

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