Controlled edge dependent stacking of WS
Journal
Scientific reports
ISSN: 2045-2322
Titre abrégé: Sci Rep
Pays: England
ID NLM: 101563288
Informations de publication
Date de publication:
03 Feb 2020
03 Feb 2020
Historique:
received:
20
11
2019
accepted:
03
01
2020
entrez:
5
2
2020
pubmed:
6
2
2020
medline:
6
2
2020
Statut:
epublish
Résumé
Transition Metal Dichalcogenides (TMDs) are one of the most studied two-dimensional materials in the last 5-10 years due to their extremely interesting layer dependent properties. Despite the presence of vast research work on TMDs, the complex relation between the electro-chemical and physical properties make them the subject of further research. Our main objective is to provide a better insight into the electronic structure of TMDs. This will help us better understand the stability of the bilayer post growth homo/hetero products based on the various edge-termination, and different stacking of the two layers. In this regard, two Tungsten (W) based non-periodic chalcogenide flakes (sulfides and selenides) were considered. An in-depth analysis of their different edge termination and stacking arrangement was performed via Density Functional Theory method using VASP software. Our finding indicates the preference of chalcogenide (c-) terminated structures over the metal (m-) terminated structures for both homo and heterobilayers, and thus strongly suggests the nonexistence of the m-terminated TMDs bilayer products.
Identifiants
pubmed: 32015400
doi: 10.1038/s41598-020-58149-6
pii: 10.1038/s41598-020-58149-6
pmc: PMC6997452
doi:
Types de publication
Journal Article
Langues
eng
Sous-ensembles de citation
IM
Pagination
1648Références
Schwierz, F. Graphene Transistors: Status, Prospects, and Problems. Proceedings of the IEEE 101, 1567–1584, https://doi.org/10.1109/JPROC.2013.2257633 (2013).
doi: 10.1109/JPROC.2013.2257633
Novoselov, K. S. et al. Electric Field Effect in Atomically Thin Carbon Films. Science 306, 666, https://doi.org/10.1126/science.1102896 (2004).
doi: 10.1126/science.1102896
pubmed: 15499015
Wang, Q. H., Kalantar-Zadeh, K., Kis, A., Coleman, J. N. & Strano, M. S. Electronics and optoelectronics of two-dimensional transition metal dichalcogenides. Nature nanotechnology 7, 699–712 (2012).
doi: 10.1038/nnano.2012.193
Butler, S. Z. et al. Progress, challenges, and opportunities in two-dimensional materials beyond graphene. ACS nano 7, 2898–2926 (2013).
doi: 10.1021/nn400280c
Xu, M., Liang, T., Shi, M. & Chen, H. Graphene-like two-dimensional materials. Chemical reviews 113, 3766–3798 (2013).
doi: 10.1021/cr300263a
Geim, A. K. & Grigorieva, I. V. Van der Waals heterostructures. Nature 499, 419, https://doi.org/10.1038/nature12385 (2013).
doi: 10.1038/nature12385
pubmed: 23887427
Manzeli, S., Ovchinnikov, D., Pasquier, D., Yazyev, O. V. & Kis, A. 2D transition metal dichalcogenides. Nature Reviews Materials 2, 17033, https://doi.org/10.1038/natrevmats.2017.33 (2017).
doi: 10.1038/natrevmats.2017.33
Mak, K. F. & Shan, J. Photonics and optoelectronics of 2D semiconductor transition metal dichalcogenides. Nature Photonics 10, 216, https://doi.org/10.1038/nphoton.2015.282 (2016).
doi: 10.1038/nphoton.2015.282
Li, Z., Meng, X. & Zhang, Z. Recent development on MoS2-based photocatalysis: A review. Journal of Photochemistry and Photobiology C: Photochemistry Reviews 35, 39–55, https://doi.org/10.1016/j.jphotochemrev.2017.12.002 (2018).
doi: 10.1016/j.jphotochemrev.2017.12.002
Jariwala, D., Sangwan, V. K., Lauhon, L. J., Marks, T. J. & Hersam, M. C. Emerging Device Applications for Semiconducting Two-Dimensional Transition Metal Dichalcogenides. ACS Nano 8, 1102–1120, https://doi.org/10.1021/nn500064s (2014).
doi: 10.1021/nn500064s
pubmed: 24476095
Chhowalla, M. et al. The chemistry of two-dimensional layered transition metal dichalcogenide nanosheets. Nature Chemistry 5, 263, https://doi.org/10.1038/nchem.1589 (2013).
doi: 10.1038/nchem.1589
pubmed: 23511414
Mak, K. F., Lee, C., Hone, J., Shan, J. & Heinz, T. F. Atomically Thin ${\mathrm{MoS}}_{2}$: A New Direct-Gap Semiconductor. Physical Review Letters 105, 136805, https://doi.org/10.1103/PhysRevLett.105.136805 (2010).
doi: 10.1103/PhysRevLett.105.136805
pubmed: 21230799
Radisavljevic, B., Radenovic, A., Brivio, J., Giacometti, V. & Kis, A. Single-layer MoS2 transistors. Nature Nanotechnology 6, 147, https://doi.org/10.1038/nnano.2010.279 , https://www.nature.com/articles/nnano.2010.279#supplementary-information (2011).
doi: 10.1038/nnano.2010.279
Splendiani, A. et al. Emerging Photoluminescence in Monolayer MoS2. Nano Letters 10, 1271–1275, https://doi.org/10.1021/nl903868w (2010).
doi: 10.1021/nl903868w
pubmed: 20229981
Dankert, A., Langouche, L., Kamalakar, M. V. & Dash, S. P. High-Performance Molybdenum Disulfide Field-Effect Transistors with Spin Tunnel Contacts. ACS Nano 8, 476–482, https://doi.org/10.1021/nn404961e (2014).
doi: 10.1021/nn404961e
pubmed: 24377305
Zeng, H., Dai, J., Yao, W., Xiao, D. & Cui, X. Valley polarization in MoS2 monolayers by optical pumping. Nature Nanotechnology 7, 490, https://doi.org/10.1038/nnano.2012.95 , https://www.nature.com/articles/nnano.2012.95#supplementary-information (2012).
doi: 10.1038/nnano.2012.95
Gaur, A. P. S. et al. Surface Energy Engineering for Tunable Wettability through Controlled Synthesis of MoS2. Nano Letters 14, 4314–4321, https://doi.org/10.1021/nl501106v (2014).
doi: 10.1021/nl501106v
pubmed: 25073904
Xu, X., Yao, W., Xiao, D. & Heinz, T. F. Spin and pseudospins in layered transition metal dichalcogenides. Nature Physics 10, 343–350 (2014).
doi: 10.1038/nphys2942
Gaur, A. P. S., Sahoo, S., Scott, J. F. & Katiyar, R. S. Electron–Phonon Interaction and Double-Resonance Raman Studies in Monolayer WS2. The Journal of Physical Chemistry C 119, 5146–5151, https://doi.org/10.1021/jp512540u (2015).
doi: 10.1021/jp512540u
Gutiérrez, H. R. et al. Extraordinary Room-Temperature Photoluminescence in Triangular WS2 Monolayers. Nano Letters 13, 3447–3454, https://doi.org/10.1021/nl3026357 (2013).
doi: 10.1021/nl3026357
pubmed: 23194096
Chen, J. et al. Synthesis of Wafer-Scale Monolayer WS2 Crystals toward the Application in Integrated Electronic Devices. ACS Applied Materials & Interfaces 11, 19381–19387, https://doi.org/10.1021/acsami.9b04791 (2019).
doi: 10.1021/acsami.9b04791
Zhu, Z. Y., Cheng, Y. C. & Schwingenschlögl, U. Giant spin-orbit-induced spin splitting in two-dimensional transition-metal dichalcogenide semiconductors. Physical Review B 84, 153402, https://doi.org/10.1103/PhysRevB.84.153402 (2011).
doi: 10.1103/PhysRevB.84.153402
Liu, L., Kumar, S. B., Ouyang, Y. & Guo, J. Performance Limits of Monolayer Transition Metal Dichalcogenide Transistors. IEEE Transactions on Electron Devices 58, 3042–3047, https://doi.org/10.1109/TED.2011.2159221 (2011).
doi: 10.1109/TED.2011.2159221
Coleman, J. N. et al. Two-Dimensional Nanosheets Produced by Liquid Exfoliation of Layered Materials. Science 331, 568, https://doi.org/10.1126/science.1194975 (2011).
doi: 10.1126/science.1194975
pubmed: 21292974
Zeng, Z. et al. Single-Layer Semiconducting Nanosheets: High-Yield Preparation and Device Fabrication. Angewandte Chemie 123, 11289–11293, https://doi.org/10.1002/ange.201106004 (2011).
doi: 10.1002/ange.201106004
Voiry, D. et al. Enhanced catalytic activity in strained chemically exfoliated WS2 nanosheets for hydrogen evolution. Nature Materials 12, 850, https://doi.org/10.1038/nmat3700 , https://www.nature.com/articles/nmat3700#supplementary-information (2013).
doi: 10.1038/nmat3700
Ramakrishna Matte, H. S. S. et al. MoS2 and WS2 Analogues of Graphene. Angewandte Chemie International Edition 49, 4059–4062, https://doi.org/10.1002/anie.201000009 (2010).
doi: 10.1002/anie.201000009
Muratore, C. et al. Continuous ultra-thin MoS2 films grown by low-temperature physical vapor deposition. Applied Physics Letters 104, 261604, https://doi.org/10.1063/1.4885391 (2014).
doi: 10.1063/1.4885391
Gong, C. et al. Metal Contacts on Physical Vapor Deposited Monolayer MoS2. ACS Nano 7, 11350–11357, https://doi.org/10.1021/nn4052138 (2013).
doi: 10.1021/nn4052138
pubmed: 24219632
Le Mogne, T. et al. Nature of super-lubricating MoS2 physical vapor deposition coatings. Journal of Vacuum Science & Technology A 12, 1998–2004, https://doi.org/10.1116/1.578996 (1994).
doi: 10.1116/1.578996
Lee, Y.-H. et al. Synthesis of Large-Area MoS2 Atomic Layers with Chemical Vapor Deposition. Advanced Materials 24, 2320–2325, https://doi.org/10.1002/adma.201104798 (2012).
doi: 10.1002/adma.201104798
pubmed: 22467187
Wang, X., Feng, H., Wu, Y. & Jiao, L. Controlled Synthesis of Highly Crystalline MoS2 Flakes by Chemical Vapor Deposition. Journal of the American Chemical Society 135, 5304–5307, https://doi.org/10.1021/ja4013485 (2013).
doi: 10.1021/ja4013485
pubmed: 23489053
Li, Y. et al. Leaf-Like V2O5 Nanosheets Fabricated by a Facile Green Approach as High Energy Cathode Material for Lithium-Ion Batteries. Advanced Energy Materials 3, 1171–1175, https://doi.org/10.1002/aenm.201300188 (2013).
doi: 10.1002/aenm.201300188
Lee, Y.-H. et al. Synthesis and Transfer of Single-Layer Transition Metal Disulfides on Diverse Surfaces. Nano Letters 13, 1852–1857, https://doi.org/10.1021/nl400687n (2013).
doi: 10.1021/nl400687n
pubmed: 23506011
Kobayashi, Y. et al. Growth and Optical Properties of High-Quality Monolayer WS2 on Graphite. ACS Nano 9, 4056–4063, https://doi.org/10.1021/acsnano.5b00103 (2015).
doi: 10.1021/acsnano.5b00103
pubmed: 25809222
Zhang, Y. et al. Chemical vapor deposition of monolayer WS2 nanosheets on Au foils toward direct application in hydrogen evolution. Nano Research 8, 2881–2890, https://doi.org/10.1007/s12274-015-0793-z (2015).
doi: 10.1007/s12274-015-0793-z
Chow, P. K. et al. Wetting of Mono and Few-Layered WS2 and MoS2 Films Supported on Si/SiO2 Substrates. ACS Nano 9, 3023–3031, https://doi.org/10.1021/nn5072073 (2015).
doi: 10.1021/nn5072073
pubmed: 25752871
Zhan, Y., Liu, Z., Najmaei, S., Ajayan, P. M. & Lou, J. Large-Area Vapor-Phase Growth and Characterization of MoS2 Atomic Layers on a SiO2 Substrate. Small 8, 966–971, https://doi.org/10.1002/smll.201102654 (2012).
doi: 10.1002/smll.201102654
pubmed: 22334392
Okada, M. et al. Direct Chemical Vapor Deposition Growth of WS2 Atomic Layers on Hexagonal Boron Nitride. ACS Nano 8, 8273–8277, https://doi.org/10.1021/nn503093k (2014).
doi: 10.1021/nn503093k
pubmed: 25093606
Emtsev, K. V. et al. Towards wafer-size graphene layers by atmospheric pressure graphitization of silicon carbide. Nature materials 8, 203–207 (2009).
doi: 10.1038/nmat2382
Tanabe, S., Sekine, Y., Kageshima, H., Nagase, M. & Hibino, H. Carrier transport mechanism in graphene on SiC (0001). Physical Review B 84, 115458 (2011).
doi: 10.1103/PhysRevB.84.115458
Jobst, J. et al. Quantum oscillations and quantum Hall effect in epitaxial graphene. Physical Review B 81, 195434 (2010).
doi: 10.1103/PhysRevB.81.195434
Koma, A. & Yoshimura, K. Ultrasharp interfaces grown with Van der Waals epitaxy. Surface Science 174, 556–560 (1986).
doi: 10.1016/0039-6028(86)90471-1
Koma, A. Van der Waals epitaxy for highly lattice-mismatched systems. Journal of crystal growth 201, 236–241 (1999).
doi: 10.1016/S0022-0248(98)01329-3
Van Der Zande, A. M. et al. Grains and grain boundaries in highly crystalline monolayer molybdenum disulphide. Nature materials 12, 554–561 (2013).
doi: 10.1038/nmat3633
Zhang, W., Wang, Q., Chen, Y., Wang, Z. & Wee, A. T. S. Van der Waals stacked 2D layered materials for optoelectronics. 2D Materials 3, 022001, https://doi.org/10.1088/2053-1583/3/2/022001 (2016).
doi: 10.1088/2053-1583/3/2/022001
Zhang, K. et al. Interlayer transition and infrared photodetection in atomically thin type-II MoTe2/MoS2 van der Waals heterostructures. ACS nano 10, 3852–3858 (2016).
doi: 10.1021/acsnano.6b00980
Amin, B., Singh, N. & Schwingenschlögl, U. Heterostructures of transition metal dichalcogenides. Physical Review B 92, 075439, https://doi.org/10.1103/PhysRevB.92.075439 (2015).
doi: 10.1103/PhysRevB.92.075439
Zhu, H. L. et al. Evolution of band structures in MoS2-based homo- and heterobilayers. Journal of Physics D: Applied Physics 49, 065304, https://doi.org/10.1088/0022-3727/49/6/065304 (2016).
doi: 10.1088/0022-3727/49/6/065304
Terrones, H., López-Urías, F. & Terrones, M. Novel hetero-layered materials with tunable direct band gaps by sandwiching different metal disulfides and diselenides. Scientific Reports 3, 1549, https://doi.org/10.1038/srep01549 , https://www.nature.com/articles/srep01549#supplementary-information (2013).
Zhang, C. et al. Interlayer couplings, Moiré patterns, and 2D electronic superlattices in MoS
doi: 10.1126/sciadv.1601459
pubmed: 28070558
pmcid: 5218515
Hsu, W.-T. et al. Second Harmonic Generation from Artificially Stacked Transition Metal Dichalcogenide Twisted Bilayers. ACS Nano 8, 2951–2958, https://doi.org/10.1021/nn500228r (2014).
doi: 10.1021/nn500228r
pubmed: 24568359
Wang, K. et al. Interlayer Coupling in Twisted WSe2/WS2 Bilayer Heterostructures Revealed by Optical Spectroscopy. ACS Nano 10, 6612–6622, https://doi.org/10.1021/acsnano.6b01486 (2016).
doi: 10.1021/acsnano.6b01486
pubmed: 27309275
Peimyoo, N. et al. Nonblinking, Intense Two-Dimensional Light Emitter: Monolayer WS2 Triangles. ACS Nano 7, 10985–10994, https://doi.org/10.1021/nn4046002 (2013).
doi: 10.1021/nn4046002
pubmed: 24266716
Kresse, G. & Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Physical review B 54, 11169 (1996).
doi: 10.1103/PhysRevB.54.11169
Blöchl, P. E. Projector augmented-wave method. Physical review B 50, 17953 (1994).
doi: 10.1103/PhysRevB.50.17953
Kresse, G. & Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method. Physical Review B 59, 1758 (1999).
doi: 10.1103/PhysRevB.59.1758
Perdew, J. P., Burke, K. & Ernzerhof, M. Generalized Gradient Approximation Made Simple. Physical Review Letters 77, 3865–3868, https://doi.org/10.1103/PhysRevLett.77.3865 (1996).
doi: 10.1103/PhysRevLett.77.3865
pubmed: 10062328
Klimeš, J., Bowler, D. R. & Michaelides, A. Chemical accuracy for the van der Waals density functional. Journal of Physics: Condensed Matter 22, 022201, https://doi.org/10.1088/0953-8984/22/2/022201 (2009).
doi: 10.1088/0953-8984/22/2/022201
pubmed: 21386245
Klimeš, J., Bowler, D. R. & Michaelides, A. Van der Waals density functionals applied to solids. Physical Review B 83, 195131, https://doi.org/10.1103/PhysRevB.83.195131 (2011).
doi: 10.1103/PhysRevB.83.195131
Klimeš, J. & Michaelides, A. Perspective: Advances and challenges in treating van der Waals dispersion forces in density functional theory. The Journal of Chemical Physics 137, 120901, https://doi.org/10.1063/1.4754130 (2012).
doi: 10.1063/1.4754130
pubmed: 23020317
Ramasubramaniam, A., Naveh, D. & Towe, E. Tunable band gaps in bilayer transition-metal dichalcogenides. Physical Review B 84, 205325, https://doi.org/10.1103/PhysRevB.84.205325 (2011).
doi: 10.1103/PhysRevB.84.205325
Bhattacharyya, S. & Singh, A. K. Semiconductor-metal transition in semiconducting bilayer sheets of transition-metal dichalcogenides. Physical Review B 86, 075454, https://doi.org/10.1103/PhysRevB.86.075454 (2012).
doi: 10.1103/PhysRevB.86.075454
Chen, Q. et al. Atomically Flat Zigzag Edges in Monolayer MoS2 by Thermal Annealing. Nano Letters 17, 5502–5507, https://doi.org/10.1021/acs.nanolett.7b02192 (2017).
doi: 10.1021/acs.nanolett.7b02192
pubmed: 28799770
Bollinger, M., Jacobsen, K. & Nørskov, J. Atomic and electronic structure of MoS
Helveg, S. et al. Atomic-Scale Structure of Single-Layer ${\mathrm{MoS}}_{2}$ Nanoclusters. Physical Review Letters 84, 951–954, https://doi.org/10.1103/PhysRevLett.84.951 (2000).
doi: 10.1103/PhysRevLett.84.951
pubmed: 11017413
Gibertini, M. & Marzari, N. Emergence of One-Dimensional Wires of Free Carriers in Transition-Metal-Dichalcogenide Nanostructures. Nano Letters 15, 6229–6238, https://doi.org/10.1021/acs.nanolett.5b02834 (2015).
doi: 10.1021/acs.nanolett.5b02834
pubmed: 26291826
Li, Y., Zhou, Z., Zhang, S. & Chen, Z. MoS2 Nanoribbons: High Stability and Unusual Electronic and Magnetic Properties. Journal of the American Chemical Society 130, 16739–16744, https://doi.org/10.1021/ja805545x (2008).
doi: 10.1021/ja805545x
pubmed: 19554733
Bollinger, M. V. et al. One-Dimensional Metallic Edge States in ${\mathrm{MoS}}_{2}$. Physical Review Letters 87, 196803, https://doi.org/10.1103/PhysRevLett.87.196803 (2001).
doi: 10.1103/PhysRevLett.87.196803
pubmed: 11690441
Xiao, S.-L., Yu, W.-Z. & Gao, S.-P. Edge preference and band gap characters of MoS2 and WS2 nanoribbons. Surface Science 653, 107–112, https://doi.org/10.1016/j.susc.2016.06.011 (2016).
doi: 10.1016/j.susc.2016.06.011
Lauritsen, J. V. et al. Size-dependent structure of MoS2 nanocrystals. Nature Nanotechnology 2, 53, https://doi.org/10.1038/nnano.2006.171 (2007).
doi: 10.1038/nnano.2006.171
pubmed: 18654208
Schweiger, H., Raybaud, P., Kresse, G. & Toulhoat, H. Shape and Edge Sites Modifications of MoS2 Catalytic Nanoparticles Induced by Working Conditions: A Theoretical Study. Journal of Catalysis 207, 76–87, https://doi.org/10.1006/jcat.2002.3508 (2002).
doi: 10.1006/jcat.2002.3508
Li, S. et al. Halide-assisted atmospheric pressure growth of large WSe2 and WS2 monolayer crystals. Applied Materials Today 1, 60–66, https://doi.org/10.1016/j.apmt.2015.09.001 (2015).
doi: 10.1016/j.apmt.2015.09.001
Liu, H. et al. Fluorescence Concentric Triangles: A Case of Chemical Heterogeneity in WS2 Atomic Monolayer. Nano Letters 16, 5559–5567, https://doi.org/10.1021/acs.nanolett.6b02111 (2016).
doi: 10.1021/acs.nanolett.6b02111
pubmed: 27479127
Yang, S. Y., Shim, G. W., Seo, S.-B. & Choi, S.-Y. Effective shape-controlled growth of monolayer MoS2 flakes by powder-based chemical vapor deposition. Nano Research 10, 255–262, https://doi.org/10.1007/s12274-016-1284-6 (2017).
doi: 10.1007/s12274-016-1284-6
Zobel, A. et al. Chemical vapour deposition and characterization of uniform bilayer and trilayer MoS2 crystals. Journal of Materials Chemistry C 4, 11081–11087, https://doi.org/10.1039/C6TC03587F (2016).
doi: 10.1039/C6TC03587F
Han, A. et al. Growth of 2H stacked WSe2 bilayers on sapphire. Nanoscale Horizons, https://doi.org/10.1039/C9NH00260J (2019).
doi: 10.1039/C9NH00260J
Gong, Y. et al. Two-Step Growth of Two-Dimensional WSe2/MoSe2 Heterostructures. Nano Letters 15, 6135–6141, https://doi.org/10.1021/acs.nanolett.5b02423 (2015).
doi: 10.1021/acs.nanolett.5b02423
pubmed: 26237631
Bader, R. F. W. A quantum theory of molecular structure and its applications. Chemical Reviews 91, 893–928, https://doi.org/10.1021/cr00005a013 (1991).
doi: 10.1021/cr00005a013
Group, H. http://theory.cm.utexas.edu/henkelman/code/bader/ .
Tanoh, A. O. A. et al. Enhancing Photoluminescence and Mobilities in WS2 Monolayers with Oleic Acid Ligands. Nano Letters 19, 6299–6307, https://doi.org/10.1021/acs.nanolett.9b02431 (2019).
doi: 10.1021/acs.nanolett.9b02431
pubmed: 31419143
pmcid: 6746058
Cong, C., Shang, J., Wang, Y. & Yu, T. Optical Properties of 2D Semiconductor WS2. Advanced Optical Materials 6, 1700767, https://doi.org/10.1002/adom.201700767 (2018).
doi: 10.1002/adom.201700767
Duan, X., Wang, C., Pan, A., Yu, R. & Duan, X. Two-dimensional transition metal dichalcogenides as atomically thin semiconductors: opportunities and challenges. Chemical Society Reviews 44, 8859–8876, https://doi.org/10.1039/C5CS00507H (2015).
doi: 10.1039/C5CS00507H
pubmed: 26479493