Mechanism of substrate-induced anisotropic growth of monolayer WS2 by kinetic Monte Carlo simulations
Source abstract
Abstract
Abstract Controlled anisotropic growth of two-dimensional materials provides an approach for the synthesis of large single crystals and nanoribbons, which are promising for applications as low-dimensional semiconductors and in next-generation optoelectronic devices. In particular, the anisotropic growth of transition metal dichalcogenides induced by the substrate is of great interest due to its operability. To date, however, their substrate-induced anisotropic growth is typically driven by the optimization of experimental parameters without uncovering the fundamental mechanism. Here, the anisotropic growth of monolayer tungsten disulfide on an ST-X quartz substrate is achieved by chemical vapor deposition, and the mechanism of substrate-induced anisotropic growth is examined by kinetic Monte Carlo simulations. Results show that, besides the variation of substrate adsorption, the chalcogen to metal (C/M) ratio is a major contributor to the large growth anisotropy and the polarization of undergrowth and overgrowth; either perfect isotropy or high anisotropy can be expected when the C/M ratio equals 2.0 by properly controlling the linear relationship between gas flux and temperature.
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Research context
OpenAlex topics: 2D Materials and Applications · Perovskite Materials and Applications · MXene and MAX Phase Materials
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References (33)
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1. Manzeli, S. et al. 2D transition metal dichalcogenides. Nat. Rev. Mater. 2, 17033 (2017).10.1038/natrevmats.2017.33 ↗
2. Kumar, P. et al. Scalable faceted voids with luminescent enhanced edges in WS2 monolayers. Nanoscale 10, 16321–16331 (2018).10.1039/C8NR02246A ↗
3. Lu, A.-Y. et al. Janus monolayers of transition metal dichalcogenides. Nat. Nanotechnol. 12, 744 (2017).10.1038/nnano.2017.100 ↗
4. Hsu, Y.-T. et al. Topological superconductivity in monolayer transition metal dichalcogenides. Nat. Commun. 8, 14985 (2017).10.1038/ncomms14985 ↗
5. Christiansen, D. et al. Phonon sidebands in monolayer transition metal dichalcogenides. Phys. Rev. Lett. 119, 187402 (2017).10.1103/PhysRevLett.119.187402 ↗
6. Steinhoff, A. et al. Exciton fission in monolayer transition metal dichalcogenide semiconductors. Nat. Commun. 8, 1166 (2017).10.1038/s41467-017-01298-6 ↗
7. Duan, X. et al. Two-dimensional transition metal dichalcogenides as atomically thin semiconductors: opportunities and challenges. Chem. Soc. Rev. 44, 8859–8876 (2015).10.1039/C5CS00507H ↗
8. Choi, W. et al. Recent development of two-dimensional transition metal dichalcogenides and their applications. Mater. Today 20, 116–130 (2017).10.1016/j.mattod.2016.10.002 ↗
9. Wong, S. L., Liu, H. & Chi, D. Recent progress in chemical vapor deposition growth of two-dimensional transition metal dichalcogenides. Progress. Cryst. Growth Charact. Mater. 62, 9–28 (2016).10.1016/j.pcrysgrow.2016.06.002 ↗
10. Zhang, Q. et al. Reliable synthesis of large-area monolayer WS2 single crystals, films, and heterostructures with extraordinary photoluminescence induced by water intercalation. Adv. Opt. Mater. 6, 1701347 (2018).10.1002/adom.201701347 ↗
11. Tsivion, D. et al. Guided growth of millimeter-long horizontal nanowires with controlled orientations. Science 333, 1003–1007 (2011).10.1126/science.1208455 ↗
12. Chen, Y. et al. Fabrication of MoSe2 nanoribbons via an unusual morphological phase transition. Nat. Commun. 8, 15135 (2017).10.1038/ncomms15135 ↗
13. Li, S. et al. Vapour–liquid–solid growth of monolayer MoS2 nanoribbons. Nat. Mater. 17, 535–542 (2018).10.1038/s41563-018-0055-z ↗
14. Artyukhov, V. I. et al. Topochemistry of bowtie-and star-shaped metal dichalcogenide nanoisland formation. Nano. Lett. 16, 3696–3702 (2016).10.1021/acs.nanolett.6b00986 ↗
15. Zhang, Y. et al. Controlled growth of high-quality monolayer WS2 layers on sapphire and imaging its grain boundary. ACS Nano 7, 8963–8971 (2013).10.1021/nn403454e ↗
16. Shi, Y., Li, H. & Li, L.-J. Recent advances in controlled synthesis of two-dimensional transition metal dichalcogenides via vapour deposition techniques. Chem. Soc. Rev. 44, 2744–2756 (2015).10.1039/C4CS00256C ↗
17. Bersch, B. M. et al. Selective-area growth and controlled substrate coupling of transition metal dichalcogenides. 2D Mater. 4, 025083 (2017).10.1088/2053-1583/aa6beb ↗
18. Chen, L. et al. Step-edge-guided nucleation and growth of aligned WSe2 on sapphire via a layer-over-layer growth mode. ACS Nano 9, 8368–8375 (2015).10.1021/acsnano.5b03043 ↗
19. Qin, J.-K. et al. Van der waals epitaxy of large-area continuous ReS2 films on mica substrate. RSC Adv. 7, 24188–24194 (2017).10.1039/C7RA01748K ↗
20. Hwang, J.-Y. et al. Te monolayer-driven spontaneous van der waals epitaxy of two-dimensional pnictogen chalcogenide film on sapphire. Nano. Lett. 17, 6140–6145 (2017).10.1021/acs.nanolett.7b02737 ↗
21. Bonilla, M. et al. Strong room-temperature ferromagnetism in Vse2 monolayers on van der waals substrates. Nat. Nanotechnol. 13, 289 (2018).10.1038/s41565-018-0063-9 ↗
22. Hall, J. et al. Molecular beam epitaxy of quasi-freestanding transition metal disulphide monolayers on van der waals substrates: a growth study. 2D Mater. 5, 025005 (2018).10.1088/2053-1583/aaa1c5 ↗
23. Battaile, C. C. & Srolovitz, D. J. Kinetic Monte Carlo simulation of chemical vapor deposition. Annu. Rev. Mater. Res. 32, 297–319 (2002).10.1146/annurev.matsci.32.012102.110247 ↗
24. Hoffmann, M. J., Matera, S. & Reuter, K. kmos: a lattice kinetic Monte Carlo framework. Comput. Phys. Commun. 185, 2138–2150 (2014).10.1016/j.cpc.2014.04.003 ↗
25. Govind Rajan, A. et al. Generalized mechanistic model for the chemical vapor deposition of 2D transition metal dichalcogenide monolayers. ACS Nano 10, 4330–4344 (2016).10.1021/acsnano.5b07916 ↗
26. Nie, Y. et al. First principles kinetic Monte Carlo study on the growth patterns of Wse2 monolayer. 2D Mater. 3, 025029 (2016).10.1088/2053-1583/3/2/025029 ↗
27. Sun, Y., Wang, R. & Liu, K. Substrate induced changes in atomically thin 2-dimensional semiconductors: fundamentals, engineering, and applications. Appl. Phys. Rev. 4, 011301 (2017).10.1063/1.4974072 ↗
28. Ahn, G. H. et al. Strain-engineered growth of two-dimensional materials. Nat. Commun. 8, 608 (2017).10.1038/s41467-017-00516-5 ↗
29. Parker, T. E. & Montress, G. K. Precision surface-acoustic-wave (SAW) oscillators. IEEE Trans. Ultrason. Ferroelectr. Freq. Control 35, 342–364 (1988).10.1109/58.20455 ↗
30. Wang, S. et al. Shape evolution of monolayer MoS2 crystals grown by chemical vapor deposition. Chem. Mater. 26, 6371–6379 (2014).10.1021/cm5025662 ↗
31. Larsen, A. H. et al. The atomic simulation environment—a Python library for working with atoms. J. Phys.: Condens. Matter 29, 273002 (2017).
32. Giannozzi, P. et al. Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials. J. Phys.: Condens. Matter 21, 395502 (2009).
33. Giannozzi, P. et al. Advanced capabilities for materials modelling with Quantum ESPRESSO. J. Phys.: Condens. Matter 29, 465901 (2017).