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WILEY-V C H VERLAG GMBH
DOI: 10.1002/smll.202106053
关键词
2D materials; angle-resolved photoemission spectroscopy; density-functional theory; interlayer coupling
类别
资金
- National Research Foundation of Korea (NRF) - Korea government (MSIT) [NRF-2021R1A4A1031920, 2016K1A4A4A01922028, 2019R1F1A1052026]
- NRF [2016R1D1A1B02008461, 2021R1C1C1007017]
- internal R&D program at KAERI [524460-22]
- KISTI supercomputing Center [KSC-2020-CRE-0279]
- internal R&D program at KBSI [C140110]
- National Research Foundation of Korea [2019R1F1A1052026, 2021R1C1C1007017] Funding Source: Korea Institute of Science & Technology Information (KISTI), National Science & Technology Information Service (NTIS)
Researchers have discovered experimental evidence of strong interlayer coupling in 2D PdSe2, which originates from the unique directional bonding of Pd d orbitals. This interlayer coupling plays a decisive role in the strong layer-dependency of the band gap.
Interlayer coupling between individual unit layers is known to be critical in manipulating the layer-dependent properties of two-dimensional (2D) materials. While recent studies have revealed that several 2D materials with significant degrees of interlayer interaction (such as black phosphorus) show strongly layer-dependent properties, the origin based on the electronic structure is drawing intensive attention along with 2D materials exploration. Here, the direct observation of a highly dispersive single electronic band along the interlayer direction in puckered 2D PdSe2 as an experimental hallmark of strong interlayer couplings is reported. Remarkably large band dispersion along the k(z)-direction near Fermi level, which is even wider than the in-plane one, is observed by the angle-resolved photoemission spectroscopy measurement. Employing X-ray absorption spectroscopy and density functional theory calculations, it is revealed that the strong interlayer coupling in 2D PdSe2 originates from the unique directional bonding of Pd d orbitals associated with unexpected Pd 4d(9) configuration, which consequently plays a decisive role for the strong layer-dependency of the band gap.
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