Polarization-driven band topology evolution in twisted MoTe2 and WSe2

Zhang, Xiao-Wei; Wang, Chong; Liu, Xiaoyu; Fan, Yueyao; Cao, Ting; Xiao, Di

doi:10.1038/s41467-024-48511-x

Title: Polarization-driven band topology evolution in twisted MoTe₂ and WSe₂

Journal Article · 18 May 2024 · Nature Communications

DOI: https://doi.org/10.1038/s41467-024-48511-x · OSTI ID:2472352

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University of Washington, Seattle, WA (United States); OSTI
University of Washington, Seattle, WA (United States)

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.

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Research Organization:: University of Washington, Seattle, WA (United States)

Sponsoring Organization:: USDOE Office of Science (SC); US Army Research Office (ARO); National Science Foundation (NSF)

Grant/Contract Number:: SC0012509

OSTI ID:: 2472352

Journal Information:: Nature Communications, Journal Name: Nature Communications Journal Issue: 1 Vol. 15; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

References (66)

Dataset: Polarization-driven band topology evolution in twisted MoTe2 and WSe2 Zhang, Xiao-Wei; Wang, Chong; Liu, Xiaoyu Zenodo https://doi.org/10.5281/zenodo.10888769	dataset	January 2024
Semiempirical GGA-type density functional constructed with a long-range dispersion correction Grimme, Stefan Journal of Computational Chemistry, Vol. 27, Issue 15, p. 1787-1799 https://doi.org/10.1002/jcc.20495	journal	January 2006
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Berry-phase theory of proper piezoelectric response Vanderbilt, D. Journal of Physics and Chemistry of Solids, Vol. 61, Issue 2 https://doi.org/10.1016/S0022-3697(99)00273-5	journal	February 2000
DeePMD-kit: A deep learning package for many-body potential energy representation and molecular dynamics Wang, Han; Zhang, Linfeng; Han, Jiequn Computer Physics Communications, Vol. 228 https://doi.org/10.1016/j.cpc.2018.03.016	journal	July 2018
LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales Thompson, Aidan P.; Aktulga, H. Metin; Berger, Richard Computer Physics Communications, Vol. 271 https://doi.org/10.1016/j.cpc.2021.108171	journal	February 2022
Moiré Potential, Lattice Relaxation, and Layer Polarization in Marginally Twisted MoS₂ Bilayers Tilak, Nikhil; Li, Guohong; Taniguchi, Takashi Nano Letters, Vol. 23, Issue 1 https://doi.org/10.1021/acs.nanolett.2c03676	journal	December 2022
Intrinsic Piezoelectricity in Two-Dimensional Materials Duerloo, Karel-Alexander N.; Ong, Mitchell T.; Reed, Evan J. The Journal of Physical Chemistry Letters, Vol. 3, Issue 19 https://doi.org/10.1021/jz3012436	journal	September 2012
Fractional quantum Hall effect in the absence of Landau levels Sheng, D. N.; Gu, Zheng-Cheng; Sun, Kai Nature Communications, Vol. 2, Issue 1 https://doi.org/10.1038/ncomms1380	journal	July 2011
Interface engineering of quantum Hall effects in digital transition metal oxide heterostructures Xiao, Di; Zhu, Wenguang; Ran, Ying Nature Communications, Vol. 2, Issue 1 https://doi.org/10.1038/ncomms1602	journal	September 2011
Valley-selective circular dichroism of monolayer molybdenum disulphide Cao, Ting; Wang, Gang; Han, Wenpeng Nature Communications, Vol. 3, Issue 1 https://doi.org/10.1038/ncomms1882	journal	January 2012
Charge-polarized interfacial superlattices in marginally twisted hexagonal boron nitride Woods, C. R.; Ares, P.; Nevison-Andrews, H. Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-020-20667-2	journal	January 2021
Magic in twisted transition metal dichalcogenide bilayers Devakul, Trithep; Crépel, Valentin; Zhang, Yang Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-27042-9	journal	November 2021
Polar meron-antimeron networks in strained and twisted bilayers Bennett, Daniel; Chaudhary, Gaurav; Slager, Robert-Jan Nature Communications, Vol. 14, Issue 1 https://doi.org/10.1038/s41467-023-37337-8	journal	March 2023
Rotational and dilational reconstruction in transition metal dichalcogenide moiré bilayers Van Winkle, Madeline; Craig, Isaac M.; Carr, Stephen Nature Communications, Vol. 14, Issue 1 https://doi.org/10.1038/s41467-023-38504-7	journal	May 2023
Phonon renormalization in reconstructed MoS2 moiré superlattices Quan, Jiamin; Linhart, Lukas; Lin, Miao-Ling Nature Materials, Vol. 20, Issue 8 https://doi.org/10.1038/s41563-021-00960-1	journal	March 2021
Atomic reconstruction in twisted bilayers of transition metal dichalcogenides Weston, Astrid; Zou, Yichao; Enaldiev, Vladimir Nature Nanotechnology, Vol. 15, Issue 7 https://doi.org/10.1038/s41565-020-0682-9	journal	May 2020
Visualization of moiré superlattices McGilly, Leo J.; Kerelsky, Alexander; Finney, Nathan R. Nature Nanotechnology, Vol. 15, Issue 7 https://doi.org/10.1038/s41565-020-0708-3	journal	June 2020
Interfacial ferroelectricity in rhombohedral-stacked bilayer transition metal dichalcogenides Wang, Xirui; Yasuda, Kenji; Zhang, Yang Nature Nanotechnology, Vol. 17, Issue 4 https://doi.org/10.1038/s41565-021-01059-z	journal	January 2022
Interfacial ferroelectricity in marginally twisted 2D semiconductors Weston, Astrid; Castanon, Eli G.; Enaldiev, Vladimir Nature Nanotechnology, Vol. 17, Issue 4 https://doi.org/10.1038/s41565-022-01072-w	journal	February 2022
Tunable correlated Chern insulator and ferromagnetism in a moiré superlattice Chen, Guorui; Sharpe, Aaron L.; Fox, Eli J. Nature, Vol. 579, Issue 7797 https://doi.org/10.1038/s41586-020-2049-7	journal	March 2020
Fractional Chern insulators in magic-angle twisted bilayer graphene Xie, Yonglong; Pierce, Andrew T.; Park, Jeong Min Nature, Vol. 600, Issue 7889 https://doi.org/10.1038/s41586-021-04002-3	journal	December 2021
Quantum anomalous Hall effect from intertwined moiré bands Li, Tingxin; Jiang, Shengwei; Shen, Bowen Nature, Vol. 600, Issue 7890 https://doi.org/10.1038/s41586-021-04171-1	journal	December 2021
Signatures of fractional quantum anomalous Hall states in twisted MoTe2 Cai, Jiaqi; Anderson, Eric; Wang, Chong Nature, Vol. 622, Issue 7981 https://doi.org/10.1038/s41586-023-06289-w	journal	June 2023
Thermodynamic evidence of fractional Chern insulator in moiré MoTe2 Zeng, Yihang; Xia, Zhengchao; Kang, Kaifei Nature, Vol. 622, Issue 7981 https://doi.org/10.1038/s41586-023-06452-3	journal	July 2023
Observation of fractionally quantized anomalous Hall effect Park, Heonjoon; Cai, Jiaqi; Anderson, Eric Nature, Vol. 622, Issue 7981 https://doi.org/10.1038/s41586-023-06536-0	journal	August 2023
Evidence of the fractional quantum spin Hall effect in moiré MoTe2 Kang, Kaifei; Shen, Bowen; Qiu, Yichen Nature, Vol. 628, Issue 8008 https://doi.org/10.1038/s41586-024-07214-5	journal	March 2024
Transfer learning relaxation, electronic structure and continuum model for twisted bilayer MoTe2 Mao, Ning; Xu, Cheng; Li, Jiangxu Communications Physics, Vol. 7, Issue 1 https://doi.org/10.1038/s42005-024-01754-y	journal	August 2024
Moire bands in twisted double-layer graphene Bistritzer, R.; MacDonald, A. H. Proceedings of the National Academy of Sciences, Vol. 108, Issue 30 https://doi.org/10.1073/pnas.1108174108	journal	July 2011
Sliding ferroelectricity in 2D van der Waals materials: Related physics and future opportunities Wu, Menghao; Li, Ju Proceedings of the National Academy of Sciences, Vol. 118, Issue 50 https://doi.org/10.1073/pnas.2115703118	journal	December 2021
The SIESTA method for ab initio order- N materials simulation Soler, José M.; Artacho, Emilio; Gale, Julian D. Journal of Physics: Condensed Matter, Vol. 14, Issue 11 https://doi.org/10.1088/0953-8984/14/11/302	journal	March 2002
On-site approximation for spin–orbit coupling in linear combination of atomic orbitals density functional methods Fernández-Seivane, L.; Oliveira, M. A.; Sanvito, S. Journal of Physics: Condensed Matter, Vol. 18, Issue 34 https://doi.org/10.1088/0953-8984/18/34/012	journal	August 2006
Structural and electronic transformation in low-angle twisted bilayer graphene Gargiulo, Fernando; Yazyev, Oleg V. 2D Materials, Vol. 5, Issue 1 https://doi.org/10.1088/2053-1583/aa9640	journal	November 2017
Imaging lattice reconstruction in homobilayers and heterobilayers of transition metal dichalcogenides Rupp, Anna; Göser, Jonas; Li, Zhijie 2D Materials, Vol. 10, Issue 4 https://doi.org/10.1088/2053-1583/acf5fb	journal	September 2023
Giant magnetic field from moiré induced Berry phase in homobilayer semiconductors Yu, Hongyi; Chen, Mingxing; Yao, Wang National Science Review, Vol. 7, Issue 1 https://doi.org/10.1093/nsr/nwz117	journal	August 2019
Multifaceted moiré superlattice physics in twisted WSe 2 bilayers Magorrian, S. J.; Enaldiev, V. V.; Zólyomi, V. Physical Review B, Vol. 104, Issue 12 https://doi.org/10.1103/PhysRevB.104.125440	journal	September 2021
Moiré induced topology and flat bands in twisted bilayer WSe2 : A first-principles study Kundu, Sudipta; Naik, Mit H.; Krishnamurthy, H. R. Physical Review B, Vol. 105, Issue 8 https://doi.org/10.1103/PhysRevB.105.L081108	journal	February 2022
Exact first-principles calculation reveals universal moiré potential in twisted two-dimensional materials Liu, Dong; Zeng, Jiang; Jiang, XingXing Physical Review B, Vol. 107, Issue 8 https://doi.org/10.1103/PhysRevB.107.L081402	journal	February 2023
Moiré fractional Chern insulators. I. First-principles calculations and continuum models of twisted bilayer MoTe2 Jia, Yujin; Yu, Jiabin; Liu, Jiaxuan Physical Review B, Vol. 109, Issue 20 https://doi.org/10.1103/PhysRevB.109.205121	journal	May 2024
Theory of polarization of crystalline solids King-Smith, R. D.; Vanderbilt, David Physical Review B, Vol. 47, Issue 3 https://doi.org/10.1103/PhysRevB.47.1651	journal	January 1993
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Bulk topological invariants in noninteracting point group symmetric insulators Fang, Chen; Gilbert, Matthew J.; Bernevig, B. Andrei Physical Review B, Vol. 86, Issue 11 https://doi.org/10.1103/PhysRevB.86.115112	journal	September 2012
Optimized norm-conserving Vanderbilt pseudopotentials Hamann, D. R. Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.085117	journal	August 2013
Ab initio theory of moiré superlattice bands in layered two-dimensional materials Jung, Jeil; Raoux, Arnaud; Qiao, Zhenhua Physical Review B, Vol. 89, Issue 20 https://doi.org/10.1103/PhysRevB.89.205414	journal	May 2014
Relaxation and domain formation in incommensurate two-dimensional heterostructures Carr, Stephen; Massatt, Daniel; Torrisi, Steven B. Physical Review B, Vol. 98, Issue 22 https://doi.org/10.1103/PhysRevB.98.224102	journal	December 2018
High-Temperature Fractional Quantum Hall States Tang, Evelyn; Mei, Jia-Wei; Wen, Xiao-Gang Physical Review Letters, Vol. 106, Issue 23 https://doi.org/10.1103/PhysRevLett.106.236802	journal	June 2011
Nearly Flatbands with Nontrivial Topology Sun, Kai; Gu, Zhengcheng; Katsura, Hosho Physical Review Letters, Vol. 106, Issue 23 https://doi.org/10.1103/PhysRevLett.106.236803	journal	June 2011
Fractional Quantum Hall States at Zero Magnetic Field Neupert, Titus; Santos, Luiz; Chamon, Claudio Physical Review Letters, Vol. 106, Issue 23 https://doi.org/10.1103/PhysRevLett.106.236804	journal	June 2011
Coupled Spin and Valley Physics in Monolayers of MoS 2 and Other Group-VI Dichalcogenides Xiao, Di; Liu, Gui-Bin; Feng, Wanxiang Physical Review Letters, Vol. 108, Issue 19 https://doi.org/10.1103/PhysRevLett.108.196802	journal	May 2012
Topological Exciton Bands in Moiré Heterojunctions Wu, Fengcheng; Lovorn, Timothy; MacDonald, A. H. Physical Review Letters, Vol. 118, Issue 14 https://doi.org/10.1103/PhysRevLett.118.147401	journal	April 2017
Deep Potential Molecular Dynamics: A Scalable Model with the Accuracy of Quantum Mechanics Zhang, Linfeng; Han, Jiequn; Wang, Han Physical Review Letters, Vol. 120, Issue 14 https://doi.org/10.1103/PhysRevLett.120.143001	journal	April 2018
Ultraflatbands and Shear Solitons in Moiré Patterns of Twisted Bilayer Transition Metal Dichalcogenides Naik, Mit H.; Jain, Manish Physical Review Letters, Vol. 121, Issue 26 https://doi.org/10.1103/PhysRevLett.121.266401	journal	December 2018
Topological Insulators in Twisted Transition Metal Dichalcogenide Homobilayers Wu, Fengcheng; Lovorn, Timothy; Tutuc, Emanuel Physical Review Letters, Vol. 122, Issue 8 https://doi.org/10.1103/PhysRevLett.122.086402	journal	February 2019
Stacking Domains and Dislocation Networks in Marginally Twisted Bilayers of Transition Metal Dichalcogenides Enaldiev, V. V.; Zólyomi, V.; Yelgel, C. Physical Review Letters, Vol. 124, Issue 20 https://doi.org/10.1103/PhysRevLett.124.206101	journal	May 2020
Fractional Chern Insulator in Twisted Bilayer MoTe2 Wang, Chong; Zhang, Xiao-Wei; Liu, Xiaoyu Physical Review Letters, Vol. 132, Issue 3 https://doi.org/10.1103/PhysRevLett.132.036501	journal	January 2024
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Theory of tunable flux lattices in the homobilayer moiré of twisted and uniformly strained transition metal dichalcogenides Zhai, Dawei; Yao, Wang Physical Review Materials, Vol. 4, Issue 9 https://doi.org/10.1103/PhysRevMaterials.4.094002	journal	September 2020
Band topology, Hubbard model, Heisenberg model, and Dzyaloshinskii-Moriya interaction in twisted bilayer WSe 2 Pan, Haining; Wu, Fengcheng; Das Sarma, Sankar Physical Review Research, Vol. 2, Issue 3 https://doi.org/10.1103/PhysRevResearch.2.033087	journal	July 2020
Observation of fractional Chern insulators in a van der Waals heterostructure Spanton, Eric M.; Zibrov, Alexander A.; Zhou, Haoxin Science, Vol. 360, Issue 6384 https://doi.org/10.1126/science.aan8458	journal	March 2018
Intrinsic quantized anomalous Hall effect in a moiré heterostructure Serlin, M.; Tschirhart, C. L.; Polshyn, H. Science, Vol. 367, Issue 6480 https://doi.org/10.1126/science.aay5533	journal	December 2019
Stacking-engineered ferroelectricity in bilayer boron nitride Yasuda, Kenji; Wang, Xirui; Watanabe, Kenji Science, Vol. 372, Issue 6549 https://doi.org/10.1126/science.abd3230	journal	May 2021
Interfacial ferroelectricity by van der Waals sliding Vizner Stern, M.; Waschitz, Y.; Cao, W. Science, Vol. 372, Issue 6549 https://doi.org/10.1126/science.abe8177	journal	June 2021
Mapping twist-tuned multiband topology in bilayer WSe ₂ Foutty, Benjamin A.; Kometter, Carlos R.; Devakul, Trithep Science, Vol. 384, Issue 6693 https://doi.org/10.1126/science.adi4728	journal	April 2024
Dataset: Polarization-driven band topology evolution in twisted MoTe2 and WSe2 Zhang, Xiao-Wei; Wang, Chong; Liu, Xiaoyu Zenodo https://doi.org/10.5281/zenodo.10888769	dataset	January 2024
Interfacial Ferroelectricity by van der Waals Sliding Stern, Maayan Vizner; Waschitz, Yuval; Cao, Wei Zenodo https://doi.org/10.5281/zenodo.4732268	dataset	January 2021

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Title: Polarization-driven band topology evolution in twisted MoTe2 and WSe2

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Title: Polarization-driven band topology evolution in twisted MoTe₂ and WSe₂