Devaraj, N.Tarafder, K.2026-02-042022Advanced Theory and Simulations, 2022, 5, 8, pp. -https://doi.org/10.1002/adts.202200178https://idr.nitk.ac.in/handle/123456789/22474Recently reported 2D ferromagnets show tremendous potential for their application in low-dimensional spintronic devices. Semiconductor heterostructure consisting of 2D ferromagnet integrated with other suitable 2D semiconducting materials may pave the way for designing robust and sophisticated spin-transport devices within a few nanometer scales. In this regard, a detailed understanding of the interface properties of 2D ferromagnetic materials and other 2D semiconductors is highly essential. Herein, the interface properties in the heterostructure made-up of CrX<inf>3</inf> (X = Cl, Br, and I) monolayer and transition-metal dichalcogenides (TMDC; MoS<inf>2</inf>, MoSe<inf>2</inf>, and WS<inf>2</inf>) monolayer, using first-principle calculations are systematically studied. This study predicts that a robust spin-dependent barrier originated at the CrX<inf>3</inf>/TMDC interface. It can lead to a significantly large spin-filtering at the interface while spin-transport through this heterojunction, which will be highly beneficial for spintronic devices applications. Further, detailed spin-dependent transport studies carried out through Co/CrI<inf>3</inf>/TMDC/CrI<inf>3</inf>/Co magnetic heterojunctions and substantial tunnel magnetoresistance up to 590%, estimated for these systems. © 2022 Wiley-VCH GmbH.CalculationsDensity functional theoryFerromagnetic materialsHeterojunctionsLayered semiconductorsMagnetsMolybdenum compoundsMonolayersSelenium compoundsTransition metalsTungsten compoundsVan der Waals forces2d-ferromagnetDensity-functional-theoryDichalcogenidesFerromagnetsFirst principle calculationsInterface propertyLow dimensionalSpin transportSpintronics deviceVan der WaalFerromagnetism