Polarization-driven band topology evolution in twisted MoTe2 and WSe2

Xiao-Wei Zhang, Chong Wang, Xiaoyu Liu, Yueyao Fan, Ting Cao () and Di Xiao ()
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Xiao-Wei Zhang: University of Washington
Chong Wang: University of Washington
Xiaoyu Liu: University of Washington
Yueyao Fan: University of Washington
Ting Cao: University of Washington
Di Xiao: University of Washington

Nature Communications, 2024, vol. 15, issue 1, 1-8

Abstract: Abstract Motivated by recent experimental observations of opposite Chern numbers in R-type twisted MoTe2 and WSe2 homobilayers, we perform large-scale density-functional-theory calculations with machine learning force fields to investigate moiré band topology across a range of twist angles in both materials. We find that the Chern numbers of the moiré frontier bands change sign as a function of twist angle, and this change is driven by the competition between moiré ferroelectricity and piezoelectricity. Our large-scale calculations, enabled by machine learning methods, reveal crucial insights into interactions across different scales in twisted bilayer systems. The interplay between atomic-level relaxation effects and moiré-scale electrostatic potential variation opens new avenues for the design of intertwined topological and correlated states, including the possibility of mimicking higher Landau level physics in the absence of magnetic field.

Date: 2024
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DOI: 10.1038/s41467-024-48511-x

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