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Title: Valley splitting in the van der Waals heterostructure WSe 2 / CrI 3 : The role of atom superposition

Abstract

A recent experiment shows that the K ′ K valley degeneracy can be lifted in monolayer WSe 2 deposited on a layered ferromagnetic substrate of CrI 3 . In this work, we take a van der Waals heterostructure WSe 2 / CrI 3 to model the monolayer WSe 2 on the CrI 3 substrate and investigate the effects underpinning the K ′ K valley splitting based on first-principles calculations. We demonstrate that the interfacial atom superposition plays an important role and a W-Cr superposition is essential for a relatively large valley splitting. The results indicate inevitable sample-to-sample variations in the K ′ K valley splitting in the WSe 2 / CrI 3 . Furthermore, we show that the K ′ K valley splitting can be tuned in the trilayer CrI 3 / WSe 2 / CrI 3 from nearly zero to more than two times of that in the bilayer WSe 2 / CrI 3 by manipulating the layer alignment.

Authors:
 [1];  [2];  [2];  [2];  [2]
  1. Lanzhou Univ. (China). National & Local Joint Engineering Lab. for Optical Conversion Materials and Technology; Univ. of Utah, Salt Lake City, UT (United States). Dept. of Materials Science and Engineering
  2. Univ. of Utah, Salt Lake City, UT (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Laboratory-National Energy Research Scientific Computing Center (NERSC)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1529954
DOE Contract Number:  
FG02-04ER46148
Resource Type:
Journal Article
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 99; Journal Issue: 11; Journal ID: ISSN 2469-9950
Country of Publication:
United States
Language:
English

Citation Formats

Zhang, Zhiya, Ni, Xiaojuan, Huang, Huaqing, Hu, Lin, and Liu, Feng. Valley splitting in the van der Waals heterostructure WSe2/CrI3 : The role of atom superposition. United States: N. p., 2019. Web. doi:10.1103/PhysRevB.99.115441.
Zhang, Zhiya, Ni, Xiaojuan, Huang, Huaqing, Hu, Lin, & Liu, Feng. Valley splitting in the van der Waals heterostructure WSe2/CrI3 : The role of atom superposition. United States. doi:10.1103/PhysRevB.99.115441.
Zhang, Zhiya, Ni, Xiaojuan, Huang, Huaqing, Hu, Lin, and Liu, Feng. Fri . "Valley splitting in the van der Waals heterostructure WSe2/CrI3 : The role of atom superposition". United States. doi:10.1103/PhysRevB.99.115441.
@article{osti_1529954,
title = {Valley splitting in the van der Waals heterostructure WSe2/CrI3 : The role of atom superposition},
author = {Zhang, Zhiya and Ni, Xiaojuan and Huang, Huaqing and Hu, Lin and Liu, Feng},
abstractNote = {A recent experiment shows that the K ′ K valley degeneracy can be lifted in monolayer WSe 2 deposited on a layered ferromagnetic substrate of CrI 3 . In this work, we take a van der Waals heterostructure WSe 2 / CrI 3 to model the monolayer WSe 2 on the CrI 3 substrate and investigate the effects underpinning the K ′ K valley splitting based on first-principles calculations. We demonstrate that the interfacial atom superposition plays an important role and a W-Cr superposition is essential for a relatively large valley splitting. The results indicate inevitable sample-to-sample variations in the K ′ K valley splitting in the WSe 2 / CrI 3 . Furthermore, we show that the K ′ K valley splitting can be tuned in the trilayer CrI 3 / WSe 2 / CrI 3 from nearly zero to more than two times of that in the bilayer WSe 2 / CrI 3 by manipulating the layer alignment.},
doi = {10.1103/PhysRevB.99.115441},
journal = {Physical Review B},
issn = {2469-9950},
number = 11,
volume = 99,
place = {United States},
year = {2019},
month = {3}
}

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