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A recent experiment shows that the K ′K valley degeneracy can be lifted in monolayer WSe2 deposited on a layered ferromagnetic substrate of CrI3. In this work, we take a van der Waals heterostructure WSe2/CrI3 to model the monolayer WSe2 on the CrI3 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 WSe2/CrI3. Furthermore, we show that the K ′K valley splitting can be tuned in the trilayer CrI3/WSe2/CrI3 from nearly zero to more than two times of that in the bilayer WSe2/CrI3 by manipulating the layer alignment.

physical review. b./physical review. b

Valley splitting in the van der Waals heterostructure <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>WSe</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:mo>/</mml:mo><mml:msub><mml:mi>CrI</mml:mi><mml:mn>3</mml:mn></mml:msub></mml:mrow></mml:math> : The role of atom superposition

Valley splitting in the van der Waals heterostructure WSe2/CrI3 : The role of atom superposition