Twist-induced interlayer charge buildup in a W S2 bilayer revealed by electron Compton scattering and density functional theory

A. Talmantaite, Y. Xie, A. Cohen, P. K. Mohapatra, A. Ismach, T. Mizoguchi, S. J. Clark, B. G. Mendis*

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

Abstract

Exotic properties emerge from the electronic structure of few-layer transition-metal dichalcogenides (TMDs), such as direct band gaps in monolayers and moiré excitons in twisted bilayers, which are exploited in modern optoelectronic devices and twistronics. Here, Compton scattering in a transmission electron microscope (TEM) is used to probe the nature of the interlayer electronic coupling in the TMD material WS2. The high spatial resolution and strong scattering in the TEM enables a complete analysis of individual WS2 domains, including their crystal structure. Compton measurements show that the electrons in an 18∘ twisted bilayer are more localized than in a monolayer. Density functional theory simulations reveal this is caused by a twist-induced charge buildup in the interlayer region, directly shielding the energetically unfavorable overlapping tungsten atoms. This unexpected result uncovers the precise role of twist angle on interlayer coupling, and therefore the physical properties that depend on it.

Original languageEnglish
Article number235424
JournalPhysical Review B
Volume107
Issue number23
DOIs
StatePublished - 15 Jun 2023

Funding

FundersFunder number
Engineering and Physical Sciences Research CouncilEP/R513039/1
Durham UniversityEP/X035891/1
Japan Society for the Promotion of SciencePE21763
Ministry of Education, Culture, Sports, Science and Technology19H05787, 19H00818
Israel Science Foundation2596/21

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