Abstract
Transition metal dichalcogenide (TMDC) monolayers like MoS2 are promising materials for future electronic applications. Large-area monolayer MoS2 samples for these applications are typically synthesized by chemical vapor deposition (CVD) using MoO3 reactants and gas-phase sulfur precursors. Recent experimental studies have greatly improved our understanding of reaction pathways in the CVD growth process. However, atomic mechanisms of sulfidation process remain to be fully elucidated. In this work, we present quantum-mechanically informed and validated reactive molecular dynamics (RMD) simulations for CVD synthesis of MoS2 layers using S2 precursors. Our RMD simulations clarify atomic-level reaction pathways for the sulfidation of MoO3 surfaces by S2, which is a critical reaction step for CVD synthesis of MoS2 layers. These results provide a better understanding of the sulfidation process for the scalable synthesis of defect-free MoS2 and other TMDC materials.
Similar content being viewed by others
References
A. K. Geim and I. V. Grigorieva, Nature 499 (7459), 419–425 (2013).
A. Gupta, T. Sakthivel and S. Seal, Prog. Mater Sci. 73, 44–126 (2015).
K. F. Mak, C. Lee, J. Hone, J. Shan and T. F. Heinz, Phys. Rev. Lett. 105 (13), 136805 (2010).
D. Lembke and A. Kis, ACS Nano 6 (11), 10070–10075 (2012).
Y. Venkata Subbaiah, K. Saji and A. Tiwari, Adv. Funct. Mater. 26 (13), 2046–2069 (2016).
Y. H. Lee, X. Q. Zhang, W. Zhang, M. T. Chang, C. T. Lin, K. D. Chang, Y. C. Yu, J. T. W. Wang, C. S. Chang and L. J. Li, Adv. Mater. 24 (17), 2320–2325 (2012).
T. Weber, J. C. Muijsers, H. J. M. C. vanWolput, C. P. J. Verhagen and J. W. Niemantsverdriet, J. Phys. Chem. 100, 14144–14150 (1996).
J. Chen, W. Tang, B. Tian, B. Liu, X. Zhao, Y. Liu, T. Ren, W. Liu, D. Geng and H. Y. Jeong, Adv. Sci. 3 (8) (2016).
P. Kumar, M. Singh, R. K. Sharma and G. Reddy, Mater. Res. Express 3 (5), 055021 (2016).
N. Salazar, I. Beinik and J. V. Lauritsen, Phys. Chem. Chem. Phys. 19, 14020–14029 (2017).
T. Liang, Y. K. Shin, Y.-T. Cheng, D. E. Yilmaz, K. G. Vishnu, O. Verners, C. Zou, S. R. Phillpot, S. B. Sinnott and A. C. T. van Duin, Annu. Rev. Mater. Res. 43, 109–129 (2013).
A. C. T. van Duin, S. Dasgupta, F. Lorant and W. A. Goddard, J. Phys. Chem. A 105 (41), 9396–9409 (2001).
S. Hong, A. Krishnamoorthy, P. Rajak, S. C. Tiwari, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano and P. Vashishta, Nano Lett. 17, 4866–4872 (2017).
S. Nosé, J. Chem. Phys. 81 (1), 511–519 (1984).
W. G. Hoover, Phys. Rev. A 31 (3), 1695 (1985).
S. Najmaei, Z. Liu, W. Zhou, X. Zou, G. Shi, S. Lei, B. I. Yakobson, J.-C. Idrobo, P. M. Ajayan and J. Lou, Nat. Mater. 12, 754–759 (2013).
P. Taheri, J. Wang, H. Xing, J. F. Destino, M. M. Arik, C. Zhao, K. Kang, B. Blizzard, L. Zhang and P. Zhao, Mater. Res. Express 3 (7), 075009 (2016).
J. Jeon, J. Lee, G. Yoo, J.-H. Park, G. Y. Yeom, Y. H. Jang and S. Lee, Nanoscale 8 (38), 16995–17003 (2016).
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
Hong, S., Krishnamoorthy, A., Sheng, C. et al. A Reactive Molecular Dynamics Study of Atomistic Mechanisms During Synthesis of MoS2 Layers by Chemical Vapor Deposition. MRS Advances 3, 307–311 (2018). https://doi.org/10.1557/adv.2018.67
Published:
Issue Date:
DOI: https://doi.org/10.1557/adv.2018.67