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High-throughput bandstructure simulations of van der Waals hetero-bilayers formed by 1T and 2H monolayers

Physics

High-throughput bandstructure simulations of van der Waals hetero-bilayers formed by 1T and 2H monolayers

R. Dong, A. Jacob, et al.

This research develops a computationally efficient method for calculating band structures of van der Waals heterostructures, showcasing findings on a range of 2D hexagonal XY₂ compounds. Conducted by Rui Dong, Alain Jacob, Stéphane Bourdais, and Stefano Sanvito, this study categorizes numerous vdWH bilayers, unveiling a diverse map of band gaps and lineups for material design and screening.

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~3 min • Beginner • English
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