Molecular origins of exciton condensation in van der Waals heterostructure bilayers

Payne Torres, Lillian I.; Schouten, Anna O.; Mazziotti, David A.

doi:10.1039/D4SC04149F

Title: Molecular origins of exciton condensation in van der Waals heterostructure bilayers

Journal Article · 11 December 2024 · Chemical Science

DOI: https://doi.org/10.1039/D4SC04149F · OSTI ID:2478181

^[1];

^[1]

Department of Chemistry and The James Franck Institute, The University of Chicago, Chicago, IL, 60637, USA

A “critical seed” of exciton condensation is found in molecular-scale fragments of van der Waals heterostructure bilayers via the theoretical signature for exciton condensation, a large eigenvalue in the particle-hole reduced density matrix.

View Journal Article

Cite

Export

Save

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0019215

OSTI ID:: 2478181

Journal Information:: Chemical Science, Journal Name: Chemical Science Journal Issue: 48 Vol. 15; ISSN 2041-6520; ISSN CSHCBM

Publisher:: Royal Society of Chemistry (RSC)Copyright Statement

Country of Publication:: United Kingdom

Language:: English

References (56)

Stacking‐Engineered Heterostructures in Transition Metal Dichalcogenides Wang, Shixuan; Cui, Xuehao; Jian, Chang'e Advanced Materials, Vol. 33, Issue 16 https://doi.org/10.1002/adma.202005735	journal	March 2021
Über die Kristalstruktur der Verbindungen Manganfluorid, Bleijodid und Wolframsulfid van Arkel, A. E. Recueil des Travaux Chimiques des Pays-Bas, Vol. 45, Issue 6 https://doi.org/10.1002/recl.19260450612	journal	January 1926
Auxiliary basis sets for main row atoms and transition metals and their use to approximate Coulomb potentials Eichkorn, Karin; Weigend, Florian; Treutler, Oliver Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta), Vol. 97, Issue 1-4 https://doi.org/10.1007/s002140050244	journal	October 1997
Exciton Condensation in Molecular-Scale van der Waals Stacks Schouten, Anna O.; Sager, LeeAnn M.; Mazziotti, David A. The Journal of Physical Chemistry Letters, Vol. 12, Issue 40 https://doi.org/10.1021/acs.jpclett.1c02368	journal	October 2021
Interlayer Coupling and Gate-Tunable Excitons in Transition Metal Dichalcogenide Heterostructures Gao, Shiyuan; Yang, Li; Spataru, Catalin D. Nano Letters, Vol. 17, Issue 12 https://doi.org/10.1021/acs.nanolett.7b04021	journal	November 2017
The inorganic crystal structure data base Bergerhoff, G.; Hundt, R.; Sievers, R. Journal of Chemical Information and Modeling, Vol. 23, Issue 2 https://doi.org/10.1021/ci00038a003	journal	May 1983
Two-Electron Reduced Density Matrix as the Basic Variable in Many-Electron Quantum Chemistry and Physics Mazziotti, David A. Chemical Reviews, Vol. 112, Issue 1 https://doi.org/10.1021/cr2000493	journal	August 2011
Bose–Einstein condensation of exciton polaritons Kasprzak, J.; Richard, M.; Kundermann, S. Nature, Vol. 443, Issue 7110 https://doi.org/10.1038/nature05131	journal	September 2006
High-temperature superfluidity with indirect excitons in van der Waals heterostructures Fogler, M. M.; Butov, L. V.; Novoselov, K. S. Nature Communications, Vol. 5, Issue 1 https://doi.org/10.1038/ncomms5555	journal	July 2014
Valley and band structure engineering of folded MoS2 bilayers Jiang, Tao; Liu, Hengrui; Huang, Di Nature Nanotechnology, Vol. 9, Issue 10 https://doi.org/10.1038/nnano.2014.176	journal	August 2014
Quantum Hall drag of exciton condensate in graphene Liu, Xiaomeng; Watanabe, Kenji; Taniguchi, Takashi Nature Physics, Vol. 13, Issue 8 https://doi.org/10.1038/nphys4116	journal	May 2017
Excitonic superfluid phase in double bilayer graphene Li, J. I. A.; Taniguchi, T.; Watanabe, K. Nature Physics, Vol. 13, Issue 8 https://doi.org/10.1038/nphys4140	journal	May 2017
Interlayer exciton formation, relaxation, and transport in TMD van der Waals heterostructures Jiang, Ying; Chen, Shula; Zheng, Weihao Light: Science & Applications, Vol. 10, Issue 1 https://doi.org/10.1038/s41377-021-00500-1	journal	April 2021
Twist-angle dependence of moiré excitons in WS2/MoSe2 heterobilayers Zhang, Long; Zhang, Zhe; Wu, Fengcheng Nature Communications, Vol. 11, Issue 1 https://doi.org/10.1038/s41467-020-19466-6	journal	November 2020
Moiré excitons in MoSe2-WSe2 heterobilayers and heterotrilayers Förg, Michael; Baimuratov, Anvar S.; Kruchinin, Stanislav Yu. Nature Communications, Vol. 12, Issue 1 https://doi.org/10.1038/s41467-021-21822-z	journal	March 2021
Excitons in mesoscopically reconstructed moiré heterostructures Zhao, Shen; Li, Zhijie; Huang, Xin Nature Nanotechnology, Vol. 18, Issue 6 https://doi.org/10.1038/s41565-023-01356-9	journal	March 2023
Evidence of high-temperature exciton condensation in two-dimensional atomic double layers Wang, Zefang; Rhodes, Daniel A.; Watanabe, Kenji Nature, Vol. 574, Issue 7776 https://doi.org/10.1038/s41586-019-1591-7	journal	October 2019
Strongly correlated electrons and hybrid excitons in a moiré heterostructure Shimazaki, Yuya; Schwartz, Ido; Watanabe, Kenji Nature, Vol. 580, Issue 7804 https://doi.org/10.1038/s41586-020-2191-2	journal	April 2020
Strongly correlated excitonic insulator in atomic double layers Ma, Liguo; Nguyen, Phuong X.; Wang, Zefang Nature, Vol. 598, Issue 7882 https://doi.org/10.1038/s41586-021-03947-9	journal	October 2021
Stacking orders induced direct band gap in bilayer MoSe2-WSe2 lateral heterostructures Hu, Xiaohui; Kou, Liangzhi; Sun, Litao Scientific Reports, Vol. 6, Issue 1 https://doi.org/10.1038/srep31122	journal	August 2016
Electronic structures and theoretical modelling of two-dimensional group-VIB transition metal dichalcogenides Liu, Gui-Bin; Xiao, Di; Yao, Yugui Chemical Society Reviews, Vol. 44, Issue 9 https://doi.org/10.1039/C4CS00301B	journal	January 2015
Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence quality for H to Rn: Design and assessment of accuracy Weigend, Florian; Ahlrichs, Reinhart Physical Chemistry Chemical Physics, Vol. 7, Issue 18, p. 3297-3305 https://doi.org/10.1039/b508541a	journal	January 2005
Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm Nakata, Maho; Nakatsuji, Hiroshi; Ehara, Masahiro The Journal of Chemical Physics, Vol. 114, Issue 19 https://doi.org/10.1063/1.1360199	journal	May 2001
The reduced density matrix method for electronic structure calculations and the role of three-index representability conditions Zhao, Zhengji; Braams, Bastiaan J.; Fukuda, Mituhiro The Journal of Chemical Physics, Vol. 120, Issue 5 https://doi.org/10.1063/1.1636721	journal	February 2004
Particle‐Hole Matrix: Its Connection with the Symmetries and Collective Features of the Ground State Garrod, Claude; Rosina, Mitja Journal of Mathematical Physics, Vol. 10, Issue 10 https://doi.org/10.1063/1.1664770	journal	October 1969
The electronic ground-state energy problem: A new reduced density matrix approach Cancès, Eric; Stoltz, Gabriel; Lewin, Mathieu The Journal of Chemical Physics, Vol. 125, Issue 6 https://doi.org/10.1063/1.2222358	journal	August 2006
Active-space two-electron reduced-density-matrix method: Complete active-space calculations without diagonalization of the N-electron Hamiltonian Gidofalvi, Gergely; Mazziotti, David A. The Journal of Chemical Physics, Vol. 129, Issue 13 https://doi.org/10.1063/1.2983652	journal	October 2008
Electron-hole Superconductivity (Review) Fil, D. V.; Shevchenko, S. I. Low Temperature Physics, Vol. 44, Issue 9 https://doi.org/10.1063/1.5052674	journal	September 2018
Beginnings of exciton condensation in coronene analog of graphene double layer Sager, LeeAnn M.; Schouten, Anna O.; Mazziotti, David A. The Journal of Chemical Physics, Vol. 156, Issue 15 https://doi.org/10.1063/5.0084564	journal	April 2022
Strain tunable interlayer and intralayer excitons in vertically stacked MoSe2/WSe2 heterobilayers Li, L. L.; Gillen, R.; Palummo, M. Applied Physics Letters, Vol. 123, Issue 3 https://doi.org/10.1063/5.0147761	journal	July 2023
Some properties of (Mo, W) (Se, Te) ₂ Champion, J. A. British Journal of Applied Physics, Vol. 16, Issue 7 https://doi.org/10.1088/0508-3443/16/7/418	journal	July 1965
Contracted Schrödinger equation: Determining quantum energies and two-particle density matrices without wave functions Mazziotti, David A. Physical Review A, Vol. 57, Issue 6 https://doi.org/10.1103/PhysRevA.57.4219	journal	June 1998
Pure- N -representability conditions of two-fermion reduced density matrices Mazziotti, David A. Physical Review A, Vol. 94, Issue 3 https://doi.org/10.1103/PhysRevA.94.032516	journal	September 2016
Quantum-metric-enabled exciton condensate in double twisted bilayer graphene Hu, Xiang; Hyart, Timo; Pikulin, Dmitry I. Physical Review B, Vol. 105, Issue 14 https://doi.org/10.1103/PhysRevB.105.L140506	journal	April 2022
Room-temperature superfluidity in graphene bilayers Min, Hongki; Bistritzer, Rafi; Su, Jung-Jung Physical Review B, Vol. 78, Issue 12 https://doi.org/10.1103/PhysRevB.78.121401	journal	September 2008
Stacking effects on the electronic and optical properties of bilayer transition metal dichalcogenides MoS 2 , MoSe 2 , WS 2 , and WSe 2 He, Jiangang; Hummer, Kerstin; Franchini, Cesare Physical Review B, Vol. 89, Issue 7 https://doi.org/10.1103/PhysRevB.89.075409	journal	February 2014
Spatially indirect exciton condensate phases in double bilayer graphene Su, Jung-Jung; MacDonald, Allan H. Physical Review B, Vol. 95, Issue 4 https://doi.org/10.1103/PhysRevB.95.045416	journal	January 2017
Interlayer excitons in MoSe 2 / WSe 2 heterostructures from first principles Gillen, Roland; Maultzsch, Janina Physical Review B, Vol. 97, Issue 16 https://doi.org/10.1103/PhysRevB.97.165306	journal	April 2018
Interlayer and intralayer excitons in MoS 2 / WS 2 and MoSe 2 / WSe 2 heterobilayers Torun, Engin; Miranda, Henrique P. C.; Molina-Sánchez, Alejandro Physical Review B, Vol. 97, Issue 24 https://doi.org/10.1103/PhysRevB.97.245427	journal	June 2018
Quantum signature of exciton condensation Safaei, Shiva; Mazziotti, David A. Physical Review B, Vol. 98, Issue 4 https://doi.org/10.1103/PhysRevB.98.045122	journal	July 2018
Stacking and Registry Effects in Layered Materials: The Case of Hexagonal Boron Nitride Marom, Noa; Bernstein, Jonathan; Garel, Jonathan Physical Review Letters, Vol. 105, Issue 4 https://doi.org/10.1103/PhysRevLett.105.046801	journal	July 2010
Active-Space N -Representability Constraints for Variational Two-Particle Reduced Density Matrix Calculations Shenvi, Neil; Izmaylov, Artur F. Physical Review Letters, Vol. 105, Issue 21 https://doi.org/10.1103/PhysRevLett.105.213003	journal	November 2010
Large-Scale Semidefinite Programming for Many-Electron Quantum Mechanics Mazziotti, David A. Physical Review Letters, Vol. 106, Issue 8 https://doi.org/10.1103/PhysRevLett.106.083001	journal	February 2011
Variational Two-Particle Density Matrix Calculation for the Hubbard Model Below Half Filling Using Spin-Adapted Lifting Conditions Verstichel, Brecht; van Aggelen, Helen; Poelmans, Ward Physical Review Letters, Vol. 108, Issue 21 https://doi.org/10.1103/PhysRevLett.108.213001	journal	May 2012
Structure of Fermionic Density Matrices: Complete N -Representability Conditions Mazziotti, David A. Physical Review Letters, Vol. 108, Issue 26 https://doi.org/10.1103/PhysRevLett.108.263002	journal	June 2012
Global Method for Electron Correlation Piris, Mario Physical Review Letters, Vol. 119, Issue 6 https://doi.org/10.1103/PhysRevLett.119.063002	journal	August 2017
Realization of Quantum Chemistry without Wave Functions through First-Order Semidefinite Programming Mazziotti, David A. Physical Review Letters, Vol. 93, Issue 21 https://doi.org/10.1103/PhysRevLett.93.213001	journal	November 2004
Potential for exciton condensation in a highly conductive amorphous polymer Schouten, Anna O.; Klevens, Jordan E.; Sager-Smith, LeeAnn M. Physical Review Materials, Vol. 7, Issue 4 https://doi.org/10.1103/PhysRevMaterials.7.045001	journal	April 2023
Signatures of a degenerate many-body state of interlayer excitons in a van der Waals heterostack Sigl, Lukas; Sigger, Florian; Kronowetter, Fabian Physical Review Research, Vol. 2, Issue 4 https://doi.org/10.1103/PhysRevResearch.2.042044	journal	December 2020
Preparation of an exciton condensate of photons on a 53-qubit quantum computer Sager, LeeAnn M.; Smart, Scott E.; Mazziotti, David A. Physical Review Research, Vol. 2, Issue 4 https://doi.org/10.1103/PhysRevResearch.2.043205	journal	November 2020
Chasing the Exciton Condensate Fuhrer, Michael S.; Hamilton, Alex R. Physics, Vol. 9 https://doi.org/10.1103/Physics.9.80	journal	July 2016
Two Kinds of Bosons and Bose Condensates Kohn, W.; Sherrington, D. Reviews of Modern Physics, Vol. 42, Issue 1 https://doi.org/10.1103/RevModPhys.42.1	journal	January 1970
Anisotropic mean-square displacements (MSD) in single-crystals of 2 H - and 3 R -MoS ₂ Schönfeld, B.; Huang, J. J.; Moss, S. C. Acta Crystallographica Section B Structural Science, Vol. 39, Issue 4 https://doi.org/10.1107/S0108768183002645	journal	August 1983
Signatures of exciton condensation in a transition metal dichalcogenide Kogar, Anshul; Rak, Melinda S.; Vig, Sean Science, Vol. 358, Issue 6368 https://doi.org/10.1126/science.aam6432	journal	December 2017
Inter- and Intralayer Excitonic Spectrum of MoSe₂/WSe₂ Heterostructure Sadecka, K. Acta Physica Polonica A, Vol. 141, Issue 2 https://doi.org/10.12693/APhysPolA.141.110	journal	February 2022
Coherent states of excitons Keldysh, L. V. Physics-Uspekhi, Vol. 60, Issue 11 https://doi.org/10.3367/UFNe.2017.10.038227	journal	November 2017

Similar Records

Crystal phases of charged interlayer excitons in van der Waals heterostructures

Journal Article · 2021 · Communications Physics · OSTI ID:1830747

Bondarev, Igor V.; Berman, Oleg L.; Kezerashvili, Roman Ya.; +1 more

Evidence for moiré excitons in van der Waals heterostructures

Journal Article · 2019 · Nature (London) · OSTI ID:1503250

Tran, Kha; Moody, Galan; Wu, Fengcheng; +21 more

Control of excitons in multi-layer van der Waals heterostructures

Journal Article · 2016 · Applied Physics Letters · OSTI ID:1470317

Calman, E. V.; Dorow, C. J.; Fogler, M. M.; +4 more

Title: Molecular origins of exciton condensation in van der Waals heterostructure bilayers

Citation Formats

References (56)

Similar Records

Related Subjects