Berlin 2024 – scientific programme
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O: Fachverband Oberflächenphysik
O 29: Poster: 2D Materials
O 29.30: Poster
Tuesday, March 19, 2024, 12:30–14:30, Poster A
Compressed charges and interface dipoles persist at two-dimensional van der Waals heterojunctions — •Jae-Hyeok Ko1, Giyeok Lee1,3, Woosun Jang2, and Aloysius Soon1,3 — 1Department of Materials Science & Engineering, Yonsei University, Seoul, Republic of Korea — 2Integrated Science & Engineering Division, Underwood International College, Yonsei University, Incheon 21983, Republic of Korea — 3School of Physics, University of Sydney, Sydney 2006, NSW, Australia
Heterojunctions of two-dimensional (2D) van der Waals (vdW) nanomaterials often exhibit unusual, "non-textbook" bonding mechanism that involves distinct orbital coupling within the compressed vdW gap. To unravel this atypical bonding mechanism for 2D heterointerfaces, using density-functional theory calculations, we examine the compressed charge redistribution and interface dipoles for the heterostructures of ReSe2/graphene, ReSe2/h-BN, and ReSe2/h-BN/graphene. Here, we report the optimized atomic structures, electronic density-of-states, (integrated) planar-averaged electron density differences for these heterostructures, while focusing on the explicit contributions of the conductive graphene and insulating h-BN substrates to the interlayer confined charges and dipoles. Using other 2D heterosystems, we demonstrate that this charge compression effect in the vdW gap is ubiquitous and general regardless of the nature of the substrates and supports. This study highlights the importance of understanding the interlayer charges and dipoles and how this may contribute to the better designs of remote charge transfer systems in modern electronics.
Keywords: 2D Hetero-structure; Hetero-interfaces; Electronic properties; Interface coupling; Interface dipole