The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

Wang, Han; Bang, Junhyeok; Sun, Yiyang; West, Damien; Meunier, Vincent; Zhang, Shengbai; Liang, Linagbo

doi:10.1038/ncomms11504

Title: The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

Journal Article · Tue May 10 00:00:00 EDT 2016 · Nature Communications

DOI:https://doi.org/10.1038/ncomms11504· OSTI ID:1253239

Wang, Han ^[1]; Bang, Junhyeok ^[2]; Sun, Yiyang ^[1]; West, Damien ^[1]; Meunier, Vincent ^[1]; Zhang, Shengbai ^[1]; Liang, Linagbo ^[3]

Rensselaer Polytechnic Institute, Troy, NY (United States)
Korea Basic Science Institute (KBSI), Daejeon (Korea)
Rensselaer Polytechnic Institute, Troy, NY (United States); Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)

Here, the success of van der Waals (vdW) heterostructures, made of graphene, metal dichalcogenides, and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that vdW heterostructues can exhibit ultra-fast charge transfer despite the weak binding of the heterostructure. Using time-dependent density functional theory molecular dynamics, we identify a strong dynamic coupling between the vdW layers associated with charge transfer. This dynamic coupling results in rapid nonlinear coherent charge oscillations which constitute a purely electronic phenomenon and are shown to be a general feature of vdW heterostructures provided they have a critical minimum dipole coupling. Application to MoS2/WS2 heterostructure yields good agreement with experiment, indicating near complete charge transfer within a timescale of 100 fs.The success of van der Waals heterostructures made of graphene, metal dichalcogenides and other layered materials, hinges on the understanding of charge transfer across the interface as the foundation for new device concepts and applications. In contrast to conventional heterostructures, where a strong interfacial coupling is essential to charge transfer, recent experimental findings indicate that van der Waals heterostructues can exhibit ultrafast charge transfer despite the weak binding of these heterostructures. Here we find, using time-dependent density functional theory molecular dynamics, that the collective motion of excitons at the interface leads to plasma oscillations associated with optical excitation. By constructing a simple model of the van der Waals heterostructure, we show that there exists an unexpected criticality of the oscillations, yielding rapid charge transfer across the interface. Application to the MoS2/WS2 heterostructure yields good agreement with experiments, indicating near complete charge transfer within a timescale of 100 fs.

View Accepted Manuscript (DOE)

Cite

Export

Save

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1253239

Journal Information:: Nature Communications, Vol. 7; ISSN 2041-1723

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

Citation Metrics:

Cited by: 90 works

Citation information provided by
Web of Science

References (56)

Molecular Mechanisms of Photosynthesis Blankenship, Robert E. https://doi.org/10.1002/9780470758472	book	December 2002
Heterogeneous photocatalyst materials for water splitting Kudo, Akihiko; Miseki, Yugo Chem. Soc. Rev., Vol. 38, Issue 1 https://doi.org/10.1039/B800489G	journal	January 2009
Nobel Lecture: The double heterostructure concept and its applications in physics, electronics, and technology Alferov, Zhores I. Reviews of Modern Physics, Vol. 73, Issue 3 https://doi.org/10.1103/RevModPhys.73.767	journal	October 2001
25th Anniversary Article: Bulk Heterojunction Solar Cells: Understanding the Mechanism of Operation Heeger, Alan J. Advanced Materials, Vol. 26, Issue 1 https://doi.org/10.1002/adma.201304373	journal	December 2013
The early history of the high electron mobility transistor (HEMT) Mimura, T. IEEE Transactions on Microwave Theory and Techniques, Vol. 50, Issue 3 https://doi.org/10.1109/22.989961	journal	March 2002
Role of the Charge Transfer State in Organic Donor-Acceptor Solar Cells Deibel, Carsten; Strobel, Thomas; Dyakonov, Vladimir Advanced Materials, Vol. 22, Issue 37 https://doi.org/10.1002/adma.201000376	journal	August 2010
Energy and charge transfer in organic light-emitting diodes: A soluble quinacridone study Shaheen, S. E.; Kippelen, B.; Peyghambarian, N. Journal of Applied Physics, Vol. 85, Issue 11 https://doi.org/10.1063/1.370612	journal	June 1999
Van der Waals heterostructures Geim, A. K.; Grigorieva, I. V. Nature, Vol. 499, Issue 7459, p. 419-425 https://doi.org/10.1038/nature12385	journal	July 2013
Electronic properties of the MoS $_{2}$ -WS $_{2}$ heterojunction Kośmider, K.; Fernández-Rossier, J. Physical Review B, Vol. 87, Issue 7 https://doi.org/10.1103/PhysRevB.87.075451	journal	February 2013
Two-dimensional heterostructures: fabrication, characterization, and application Wang, Hong; Liu, Fucai; Fu, Wei Nanoscale, Vol. 6, Issue 21 https://doi.org/10.1039/C4NR03435J	journal	January 2014
Vertical 2D Heterostructures Lotsch, Bettina V. Annual Review of Materials Research, Vol. 45, Issue 1 https://doi.org/10.1146/annurev-matsci-070214-020934	journal	July 2015
Thermal properties of graphene: Fundamentals and applications Pop, Eric; Varshney, Vikas; Roy, Ajit K. MRS Bulletin, Vol. 37, Issue 12 https://doi.org/10.1557/mrs.2012.203	journal	November 2012
Chiral tunnelling and the Klein paradox in graphene Katsnelson, M. I.; Novoselov, K. S.; Geim, A. K. Nature Physics, Vol. 2, Issue 9 https://doi.org/10.1038/nphys384	journal	August 2006
Valley filter and valley valve in graphene Rycerz, A.; Tworzydło, J.; Beenakker, C. W. J. Nature Physics, Vol. 3, Issue 3, p. 172-175 https://doi.org/10.1038/nphys547	journal	February 2007
Valley-selective optical Stark effect in monolayer WS2 Sie, Edbert J.; McIver, James W.; Lee, Yi-Hsien Nature Materials, Vol. 14, Issue 3 https://doi.org/10.1038/nmat4156	journal	December 2014
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
Extraordinary Sunlight Absorption and One Nanometer Thick Photovoltaics Using Two-Dimensional Monolayer Materials Bernardi, Marco; Palummo, Maurizia; Grossman, Jeffrey C. Nano Letters, Vol. 13, Issue 8, p. 3664-3670 https://doi.org/10.1021/nl401544y	journal	July 2013
Emerging Photoluminescence in Monolayer MoS₂ Splendiani, Andrea; Sun, Liang; Zhang, Yuanbo Nano Letters, Vol. 10, Issue 4, p. 1271-1275 https://doi.org/10.1021/nl903868w	journal	April 2010
Extraordinary Room-Temperature Photoluminescence in Triangular WS ₂ Monolayers Gutiérrez, Humberto R.; Perea-López, Nestor; Elías, Ana Laura Nano Letters, Vol. 13, Issue 8 https://doi.org/10.1021/nl3026357	journal	December 2012
Ultrafast charge transfer in atomically thin MoS2/WS2 heterostructures Hong, Xiaoping; Kim, Jonghwan; Shi, Su-Fei Nature Nanotechnology, Vol. 9, Issue 9 https://doi.org/10.1038/nnano.2014.167	journal	August 2014
Vertical and in-plane heterostructures from WS₂/MoS₂ monolayers Gong, Yongji; Lin, Junhao; Wang, Xingli Nature Materials, Vol. 13, Issue 12, p. 1135-1142 https://doi.org/10.1038/nmat4091	journal	September 2014
Ultrafast Charge Separation and Indirect Exciton Formation in a MoS ₂ –MoSe ₂ van der Waals Heterostructure Ceballos, Frank; Bellus, Matthew Z.; Chiu, Hsin-Ying ACS Nano, Vol. 8, Issue 12 https://doi.org/10.1021/nn505736z	journal	November 2014
Atomically thin p–n junctions with van der Waals heterointerfaces Lee, Chul-Ho; Lee, Gwan-Hyoung; van der Zande, Arend M. Nature Nanotechnology, Vol. 9, Issue 9 https://doi.org/10.1038/nnano.2014.150	journal	August 2014
Equally Efficient Interlayer Exciton Relaxation and Improved Absorption in Epitaxial and Nonepitaxial MoS ₂ /WS ₂ Heterostructures Yu, Yifei; Hu, Shi; Su, Liqin Nano Letters, Vol. 15, Issue 1 https://doi.org/10.1021/nl5038177	journal	December 2014
Electron transfer reactions in chemistry. Theory and experiment Marcus, Rudolph A. Reviews of Modern Physics, Vol. 65, Issue 3, p. 599-610 https://doi.org/10.1103/RevModPhys.65.599	journal	July 1993
Photoinduced energy and electron transfer in oligo(p-phenylene vinylene)-fullerene dyads van Hal, P. A.; Meskers, S. C. J.; Janssen, R. A. J. Applied Physics A, Vol. 79, Issue 1 https://doi.org/10.1007/s00339-003-2500-2	journal	June 2004
Photoinduced electron transfer in supramolecular systems for artificial photosynthesis Wasielewski, Michael R. Chemical Reviews, Vol. 92, Issue 3, p. 435-461 https://doi.org/10.1021/cr00011a005	journal	May 1992
Tailoring the Electronic Structure in Bilayer Molybdenum Disulfide via Interlayer Twist van der Zande, Arend M.; Kunstmann, Jens; Chernikov, Alexey Nano Letters, Vol. 14, Issue 7 https://doi.org/10.1021/nl501077m	journal	June 2014
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
Electronic structures and optical properties of realistic transition metal dichalcogenide heterostructures from first principles Komsa, Hannu-Pekka; Krasheninnikov, Arkady V. Physical Review B, Vol. 88, Issue 8 https://doi.org/10.1103/PhysRevB.88.085318	journal	August 2013
Identification of individual and few layers of WS2 using Raman Spectroscopy Berkdemir, Ayse; Gutiérrez, Humberto R.; Botello-Méndez, Andrés R. Scientific Reports, Vol. 3, Issue 1 https://doi.org/10.1038/srep01755	journal	April 2013
Anomalous Lattice Vibrations of Single- and Few-Layer MoS ₂ Lee, Changgu; Yan, Hugen; Brus, Louis E. ACS Nano, Vol. 4, Issue 5 https://doi.org/10.1021/nn1003937	journal	March 2010
Coherent ultrafast charge transfer in an organic photovoltaic blend Falke, S. M.; Rozzi, C. A.; Brida, D. Science, Vol. 344, Issue 6187 https://doi.org/10.1126/science.1249771	journal	May 2014
Quantum coherence controls the charge separation in a prototypical artificial light-harvesting system Andrea Rozzi, Carlo; Maria Falke, Sarah; Spallanzani, Nicola Nature Communications, Vol. 4, Issue 1 https://doi.org/10.1038/ncomms2603	journal	March 2013
Density-Functional Theory for Time-Dependent Systems Runge, Erich; Gross, E. K. U. Physical Review Letters, Vol. 52, Issue 12 https://doi.org/10.1103/PhysRevLett.52.997	journal	March 1984
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
Real-time, local basis-set implementation of time-dependent density functional theory for excited state dynamics simulations Meng, Sheng; Kaxiras, Efthimios The Journal of Chemical Physics, Vol. 129, Issue 5 https://doi.org/10.1063/1.2960628	journal	August 2008
Density-functional approach to electron dynamics: Stable simulation under a self-consistent field Sugino, Osamu; Miyamoto, Yoshiyuki Physical Review B, Vol. 59, Issue 4 https://doi.org/10.1103/PhysRevB.59.2579	journal	January 1999
Ground State of the Electron Gas by a Stochastic Method Ceperley, D. M.; Alder, B. J. Physical Review Letters, Vol. 45, Issue 7, p. 566-569 https://doi.org/10.1103/PhysRevLett.45.566	journal	August 1980
Interlayer Breathing and Shear Modes in Few-Trilayer MoS ₂ and WSe ₂ Zhao, Yanyuan; Luo, Xin; Li, Hai Nano Letters, Vol. 13, Issue 3 https://doi.org/10.1021/nl304169w	journal	February 2013
Twisted MoSe ₂ Bilayers with Variable Local Stacking and Interlayer Coupling Revealed by Low-Frequency Raman Spectroscopy Puretzky, Alexander A.; Liang, Liangbo; Li, Xufan ACS Nano, Vol. 10, Issue 2 https://doi.org/10.1021/acsnano.5b07807	journal	January 2016
Low-Frequency Interlayer Raman Modes to Probe Interface of Twisted Bilayer MoS ₂ Huang, Shengxi; Liang, Liangbo; Ling, Xi Nano Letters, Vol. 16, Issue 2 https://doi.org/10.1021/acs.nanolett.5b05015	journal	January 2016
Low-Frequency Raman Fingerprints of Two-Dimensional Metal Dichalcogenide Layer Stacking Configurations Puretzky, Alexander A.; Liang, Liangbo; Li, Xufan ACS Nano, Vol. 9, Issue 6 https://doi.org/10.1021/acsnano.5b01884	journal	May 2015
States, Effects, and Operations Fundamental Notions of Quantum Theory Kraus, Karl; Böhm, A.; Dollard, J. D. https://doi.org/10.1007/3-540-12732-1	book	January 1983
First-principles Raman spectra of MoS2, WS2 and their heterostructures Liang, Liangbo; Meunier, Vincent Nanoscale, Vol. 6, Issue 10 https://doi.org/10.1039/c3nr06906k	journal	January 2014
Preparation and Crystallinity of Molybdenum and Tungsten Sulfides Wildervanck, J. C.; Jellinek, F. Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 328, Issue 5-6 https://doi.org/10.1002/zaac.19643280514	journal	April 1964
Coherent ultrafast charge transfer in an organic photovoltaic blend De Sio, Antonietta; Falke, Sarah M.; Rozzi, Carlo A. 19th International Conference on Ultrafast Phenomena https://doi.org/10.1364/up.2014.10.thu.e.3	conference	January 2014
States, effects and operations. Fundamental notions of quantum theory Daniel, Wojciech Reports on Mathematical Physics, Vol. 24, Issue 2 https://doi.org/10.1016/0034-4877(86)90058-3	journal	October 1986
Electron transfer reactions in chemistry theory and experiment Marcus, Rudolph A. Journal of Electroanalytical Chemistry, Vol. 438, Issue 1-2 https://doi.org/10.1016/s0022-0728(97)00091-0	journal	November 1997
Quantum coherence controls the charge separation in a prototypical artificial light harvesting system Falke, Sarah M.; Rozzi, Carlo A.; Spallanzani, Nicola 2013 Conference on Lasers & Electro-Optics Europe & International Quantum Electronics Conference CLEO EUROPE/IQEC https://doi.org/10.1109/cleoe-iqec.2013.6801895	conference	May 2013
Anomalous Lattice Vibrations of Single and Few-Layer MoS2 Lee, Changgu; Yan, Hugen; Brus, Louis E. arXiv https://doi.org/10.48550/arxiv.1005.2509	text	January 2010
Electronic structures and optical properties of realistic transition metal dichalcogenide heterostructures from first principles Komsa, Hannu-Pekka; Krasheninnikov, Arkady V. arXiv https://doi.org/10.48550/arxiv.1308.5061	text	January 2013
Valley-selective optical Stark effect in monolayer WS2 Sie, Edbert J.; McIver, James W.; Lee, Yi-Hsien arXiv https://doi.org/10.48550/arxiv.1407.1825	text	January 2014
Chiral tunneling and the Klein paradox in graphene Katsnelson, M. I.; Novoselov, K. S.; Geim, A. K. arXiv https://doi.org/10.48550/arxiv.cond-mat/0604323	text	January 2006
Valley filter and valley valve in graphene Rycerz, A.; Tworzydlo, J.; Beenakker, C. W. J. arXiv https://doi.org/10.48550/arxiv.cond-mat/0608533	text	January 2006
Van der Waals heterostructures Geim, A. K.; Grigorieva, I. V. arXiv https://doi.org/10.48550/arxiv.1307.6718	text	January 2013

Cited By (17)

2D Layered Material-Based van der Waals Heterostructures for Optoelectronics Zhou, Xing; Hu, Xiaozong; Yu, Jing Advanced Functional Materials, Vol. 28, Issue 14 https://doi.org/10.1002/adfm.201706587	journal	January 2018
Transient SHG Imaging on Ultrafast Carrier Dynamics of MoS 2 Nanosheets Jang, Houk; Dhakal, Krishna P.; Joo, Kyung-Il Advanced Materials, Vol. 30, Issue 14 https://doi.org/10.1002/adma.201705190	journal	February 2018
Emergent Pseudocapacitance of 2D Nanomaterials Yu, Xu; Yun, Sol; Yeon, Jeong Seok Advanced Energy Materials, Vol. 8, Issue 13 https://doi.org/10.1002/aenm.201702930	journal	February 2018
Ultrafast dynamics in van der Waals heterostructures Jin, Chenhao; Ma, Eric Yue; Karni, Ouri Nature Nanotechnology, Vol. 13, Issue 11 https://doi.org/10.1038/s41565-018-0298-5	journal	November 2018
Interlayer charge transport controlled by exciton–trion coherent coupling Kallatt, Sangeeth; Das, Sarthak; Chatterjee, Suman npj 2D Materials and Applications, Vol. 3, Issue 1 https://doi.org/10.1038/s41699-019-0097-3	journal	April 2019
Diabatic Hamiltonian construction in van der Waals heterostructure complexes Xie, Yu; Sun, Huijuan; Zheng, Qijing Journal of Materials Chemistry A, Vol. 7, Issue 48 https://doi.org/10.1039/c9ta09434b	journal	January 2019
Electron redistribution and energy transfer in graphene/MoS ₂ heterostructure Lin, Weiyi; Zhuang, Pingping; Chou, Harry Applied Physics Letters, Vol. 114, Issue 11 https://doi.org/10.1063/1.5088512	journal	March 2019
Nonlinear optical effect of interlayer charge transfer in a van der Waals heterostructure Yao, Peng; He, Dawei; Zereshki, Peymon Applied Physics Letters, Vol. 115, Issue 26 https://doi.org/10.1063/1.5131165	journal	December 2019
Optical control of the layer degree of freedom through Wannier–Stark states in polar 3R MoS ₂ Park, Jaehong; Yeu, In Won; Han, Gyuseung Journal of Physics: Condensed Matter, Vol. 31, Issue 31 https://doi.org/10.1088/1361-648x/ab1d0f	journal	May 2019
2D materials advances: from large scale synthesis and controlled heterostructures to improved characterization techniques, defects and applications Lin, Zhong; McCreary, Amber; Briggs, Natalie 2D Materials, Vol. 3, Issue 4 https://doi.org/10.1088/2053-1583/3/4/042001	journal	December 2016
Vertical heterostructures based on SnSe ₂ /MoS ₂ for high performance photodetectors Zhou, Xing; Zhou, Nan; Li, Chao 2D Materials, Vol. 4, Issue 2 https://doi.org/10.1088/2053-1583/aa6422	journal	March 2017
Ultrafast electron transfer dynamics in lateral transition-metal dichalcogenide heterostructures Zheng, Zhenfa; Zheng, Qijing; Zhao, Jin Electronic Structure, Vol. 1, Issue 3 https://doi.org/10.1088/2516-1075/ab3b28	journal	September 2019
Layer degree of freedom for excitons in transition metal dichalcogenides Das, Sarthak; Gupta, Garima; Majumdar, Kausik Physical Review B, Vol. 99, Issue 16 https://doi.org/10.1103/physrevb.99.165411	journal	April 2019
Dynamics of optical excitations in a Fe/MgO(001) heterostructure from time-dependent density functional theory Gruner, Markus Ernst; Pentcheva, Rossitza Physical Review B, Vol. 99, Issue 19 https://doi.org/10.1103/physrevb.99.195104	journal	May 2019
Inter-layer charge transport controlled by exciton-trion coherent coupling Kallatt, Sangeeth; Das, Sarthak; Chatterjee, Suman arXiv https://doi.org/10.48550/arxiv.1903.06437	text	January 2019
Diabatic Hamiltonian Construction in van der Waals heterostructure complexes Xie, Yu; Sun, Huijuan; Zheng, Qijing arXiv https://doi.org/10.48550/arxiv.1910.05213	preprint	January 2019
Interlayer-State-Coupling Dependent Ultrafast Charge Transfer in MoS ₂ /WS ₂ Bilayers Zhang, Jin; Hong, Hao; Lian, Chao Advanced Science, Vol. 4, Issue 9 https://doi.org/10.1002/advs.201700086	journal	April 2017

Similar Records

Persistent photoconductivity in two-dimensional Mo_1-xW _xSe₂–MoSe₂ van der Waals heterojunctions

Journal Article · Tue Feb 16 00:00:00 EST 2016 · Journal of Materials Research · OSTI ID:1253239

Puretzky, Alexander A.; Basile, Leonardo; Idrobo, Juan Carlos; +6 more

Layered Semiconductor Cr_0.32Ga_0.68Te_2.33 with Concurrent Broken Inversion Symmetry and Ferromagnetism: A Bulk Ferrovalley Material Candidate

Journal Article · Thu Feb 16 00:00:00 EST 2023 · Journal of the American Chemical Society · OSTI ID:1253239

Guan, Yingdong; Miao, Leixin; He, Jingyang; +10 more

Bidirectional phonon emission in two-dimensional heterostructures triggered by ultrafast charge transfer

Journal Article · Wed Dec 21 00:00:00 EST 2022 · Nature Nanotechnology · OSTI ID:1253239

Sood, Aditya; Haber, Jonah B.; Carlström, Johan; +17 more

Related Subjects

36 MATERIALS SCIENCE
physical sciences
materials science
nanotechnology
condensed matter

Title: The role of collective motion in the ultrafast charge transfer in van der Waals heterostructures

Citation Formats

References (56)

Cited By (17)

Similar Records

Related Subjects