Citation: CHEN Shuai, GAO Junfeng, SRINIVASAN Bharathi M., ZHANG Yong-Wei. A Kinetic Monte Carlo Study for Mono- and Bi-layer Growth of MoS₂ during Chemical Vapor Deposition[J]. Acta Physico-Chimica Sinica, ;2019, 35(10): 1119-1127. doi: 10.3866/PKU.WHXB201812023 shu

A Kinetic Monte Carlo Study for Mono- and Bi-layer Growth of MoS₂ during Chemical Vapor Deposition

Institute of High Performance Computing, A*STAR, 138632 Singapore

Corresponding author: ZHANG Yong-Wei, zhangyw@ihpc.a-star.edu.sg
Received Date: 12 November 2018
Revised Date: 15 January 2019
Accepted Date: 15 January 2019
Available Online: 17 October 2019
Fund Project: The project was supported by the Science and Engineering Research Council through Grant (152-70-00017) and Use of Computing Resources at the A*STAR Computational Resource Centre and National Supercomputer Centre, Singaporethe Science and Engineering Research Council through Grant 152-70-00017

Controllable synthesis of MoS₂ with desired number of layers via chemical vapor deposition (CVD) remains challenging. Hence, it is highly desirable to develop a theoretical model that can be used to predict the single- and multilayer growth of MoS₂ quantitatively, and provide guidelines for experimental fabrication. Herein we have established a kinetic Monte Carlo (kMC) model to predict the CVD growth of mono- and bilayer MoS₂. First, we proposed that the growth rates of layer 1 and layer 2 were governed by the distribution of the adatom concentration, and the growth kinetics of compact triangular MoS₂ followed the kink nucleation-propagation mechanism. The adatom concentration was formulated in terms of adatom flux, effective lifetime of adatoms, growth temperature, binding energies, edge energies, and nucleation criterion. The kink nucleation and propagation were determined by energy barriers of the adatom attachments to the zigzag and armchair edges. We then employed an analytic thermodynamic criterion to extract these parameters. Using the calibrated model, we found that the growth rate of layer 2 strongly depended on the size of layer 1 and decreased monotonically with increasing size of layer 1, and might even become prohibited at the maximum size of layer 1. Furthermore, we analyzed the size and morphology evolutions of bilayer MoS₂ at different growth temperatures and adatom fluxes. Throughout the growth processes of bilayer MoS₂, the morphologies of layers 1 and 2 maintained triangular shapes with compact edges, consistent with the kink nucleation-propagation growth mechanism. Our simulations revealed that the growth of bilayer MoS₂ was promoted by increasing the growth temperature or decreasing the adatom flux, which corroborated the experimental observations. The increase in growth temperature led to reduced adatom concentration at the edge of layer 2 in accordance with the adatom concentration far from the edge of layer 2, resulting in a consistent difference in the adatom concentration to promote the growth of bilayer MoS₂. Similarly, the decrease in adatom flux lowered the difference between the adatom concentrations far from the edge and at the edge of layer 1, decelerating the growth of layer 1. The decelerated growth of layer 1 reduced the difference between the adatom concentrations far from the edge and at the edge of layer 2 to zero, permitting the growth of bilayer MoS₂. To guide the experimental synthesis, we constructed a phase diagram to delineate the permitted or prohibited growth of bilayer MoS₂ at different growth temperatures and adatom fluxes. Hence, this work not only unveils the conditions for the growth of mono- and bi-layer MoS₂, but also provides guidelines for controllable synthesis of MoS₂ with the desired number of layers.
- MoS₂,
- Monolayer growth,
- Bilayer growth,
- Chemical vapor deposition,
- Kinetic Monte Carlo
1. [1]
  Liu, Y.; Weiss, N. O.; Duan, X.; Cheng, H. C.; Huang, Y.; Duan, X. Nat. Rev. Mater. 2016, 1, 16042. doi: 10.1038/natrevmats.2016.42 doi: 10.1038/natrevmats.2016.42
2. [2]
  Lin, L.; Liu, Z. Nat. Mater. 2016, 15, 9. doi: 10.1038/nmat4498 doi: 10.1038/nmat4498
3. [3]
  Zhu, S.; Geng, X.; Han, Y.; Benamara, M.; Chen, L.; Li, J.; Bilgin, I.; Zhu, H. NPJ Comput. Mater. 2017, 3, 41. doi: 10.1038/s41524-017-0041-z doi: 10.1038/s41524-017-0041-z
4. [4]
  Xie, G.; Ju, Z.; Zhou, K.; Wei, X.; Guo, Z.; Cai, Y.; Zhang, G. NPJ Comput. Mater. 2018, 4, 21. doi: 10.1038/s41524-018-0076-9 doi: 10.1038/s41524-018-0076-9
5. [5]
  Yoon, Y.; Ganapathi, K.; Salahuddin, S. Nano Lett. 2011, 11, 3768. doi: 10.1021/nl2018178 doi: 10.1021/nl2018178
6. [6]
  Qiu, H.; Xu, T.; Wang, Z.; Ren, W.; Nan, H.; Ni, Z.; Chen, Q.; Yuan, S.; Miao, F.; Song, F.; et al. Nat. Commun. 2013, 4, 2642. doi: 10.1038/ncomms3642 doi: 10.1038/ncomms3642
7. [7]
  Yu, Z.; Pan, Y.; Shen, Y.; Wang, Z.; Ong, Z. Y.; Xu, T.; Xin, R.; Pan, L.; Wang, B.; Sun, L.; et al. Nat. Commun. 2014, 5, 5290. doi: 10.1038/ncomms6290 doi: 10.1038/ncomms6290
8. [8]
  Mak, K. F.; Lee, C.; Hone, J.; Shan, J.; Heinz, T. F. Phys. Rev. Lett. 2010, 105, 136805. doi: 10.1103/PhysRevLett.105.136805 doi: 10.1103/PhysRevLett.105.136805
9. [9]
  Chu, T.; Ilatikhameneh, H.; Klimeck, G.; Rahman, R.; Chen, Z. Nano Lett. 2015, 15, 8000. doi: 10.1021/acs.nanolett.5b03218 doi: 10.1021/acs.nanolett.5b03218
10. [10]
  Tang, D. M.; Kvashnin, D. G.; Najmaei, S.; Bando, Y.; Kimoto, K.; Koskinen, P.; Ajayan, P. M.; Yakobson, B. I.; Sorokin, P. B.; Lou, J.; et al. Nat. Commun. 2014, 5, 3631. doi: 10.1038/ncomms4631 doi: 10.1038/ncomms4631
11. [11]
  Ottaviano, L.; Palleschi, S.; Perrozzi, F.; D'Olimpio, G.; Priante, F.; Donarelli, M.; Benassi, P.; Nardone, M.; Gonchigsuren, M.; Gombosuren, M.; et al. 2D Mater. 2017, 4, 045013. doi: 10.1088/2053-1583/aa8764 doi: 10.1088/2053-1583/aa8764
12. [12]
  Coleman, J. N.; Lotya, M.; O'Neill, A.; Bergin, S. D.; King, P. J.; Khan, U.; Young, K.; Gaucher, A.; De, S.; Smith, R. J.; et al. Science 2011, 331, 568. doi: 10.1126/science.1194975 doi: 10.1126/science.1194975
13. [13]
  Liu, Y.; He, X.; Hanlon, D.; Harvey, A.; Coleman, J. N.; Li, Y. ACS Nano 2016, 10, 8821. doi: 10.1021/acsnano.6b04577 doi: 10.1021/acsnano.6b04577
14. [14]
  Mohiuddin, M.; Wang, Y.; Zavabeti, A.; Syed, N.; Datta, R. S.; Ahmed, H.; Daeneke, T.; Russo, S. P.; Rezk, A. R.; Yeo, L. Y.; et al. Chem. Mater. 2018, 30, 5593. doi: 10.1021/acs.chemmater.8b01506 doi: 10.1021/acs.chemmater.8b01506
15. [15]
  Najmaei, S.; Liu, Z.; Zhou, W.; Zou, X.; Shi, G.; Lei, S.; Yakobson, B. I.; Idrobo, J. C.; Ajayan, P. M.; Lou, J. Nat. Mater. 2013, 12, 754. doi: 10.1038/NMAT3673 doi: 10.1038/NMAT3673
16. [16]
  Lee, Y. H.; Yu, L.; Wang, H.; Fang, W.; Ling, X.; Shi, Y.; Lin, C. T.; Huang, J. K.; Chang, M. T.; Chang, C. S.; et al. Nano Lett. 2013, 13, 1852. doi: 10.1021/nl400687n doi: 10.1021/nl400687n
17. [17]
  Shi, J.; Ma, D.; Han, G. F.; Zhang, Y.; Ji, Q.; Gao, T.; Sun, J.; Song, X.; Li, C.; Zhang, Y.; et al. ACS Nano 2014, 8, 10196. doi: 10.1021/nn503211t doi: 10.1021/nn503211t
18. [18]
  Wang, S.; Rong, Y.; Fan, Y.; Pacios, M.; Bhaskaran, H.; He, K.; Warner, J. H. Chem. Mater. 2014, 26, 6371. doi: 10.1021/cm5025662 doi: 10.1021/cm5025662
19. [19]
  Chen, W.; Zhao, J.; Zhang, J.; Gu, L.; Yang, Z.; Li, X.; Yu, H.; Zhu, X.; Yang, R.; Shi, D.; et al. J. Am. Chem. Soc. 2015, 137, 15632. doi: 10.1021/jacs.5b10519 doi: 10.1021/jacs.5b10519
20. [20]
  Yu, H.; Liao, M.; Zhao, W.; Liu, G.; Zhou, X. J.; Wei, Z.; Xu, X.; Liu, K.; Hu, Z.; Deng, K.; et al. ACS Nano 2017, 11, 12001. doi: 10.1021/acsnano.7b03819 doi: 10.1021/acsnano.7b03819
21. [21]
  Chen, S.; Gao, J.; Bharathi, M. S.; Zhang, G.; Sorkin, V.; Ramanarayan, H.; Zhang, Y. W. 2D Mater. 2019, 6, 015031. doi: 10.1088/2053-1583/aaf59c doi: 10.1088/2053-1583/aaf59c
22. [22]
  Gao, J.; Xu, Z.; Chen, S.; Bharathi, M. S.; Zhang, Y. W. Adv. Theory Simul. 2018, 1, 1800085. doi: 10.1002/adts.201800085 doi: 10.1002/adts.201800085
23. [23]
  Gao, J.; Yip, J.; Zhao, J.; Yakobson, B. I.; Ding, F. J. Am. Chem. Soc. 2011, 133, 5009. doi: 10.1021/ja110927p doi: 10.1021/ja110927p
24. [24]
  Yuan, Q.; Gao, J.; Shu, H.; Zhao, J.; Chen, X.; Ding, F. J. Am. Chem. Soc. 2012, 134, 2970. doi: 10.1021/ja2050875 doi: 10.1021/ja2050875
25. [25]
  Niu, T.; Zhou, M.; Zhang, J.; Feng, Y.; Chen, W. J. Am. Chem. Soc. 2013, 135, 8409. doi: 10.1021/ja403583s doi: 10.1021/ja403583s
26. [26]
  Wu, P.; Zhang, Y.; Cui, P.; Li, Z.; Yang, J.; Zhang, Z. Phys. Rev. Lett. 2015, 114, 216102. doi: 10.1103/PhysRevLett.114.216102 doi: 10.1103/PhysRevLett.114.216102
27. [27]
  Gao, J.; Zhao, J.; Ding, F. J. Am. Chem. Soc. 2012, 134, 6204. doi: 10.1021/ja2104119 doi: 10.1021/ja2104119
28. [28]
  Artyukhov, V. I.; Liu, Y.; Yakobson, B. I. Proc. Natl. Acad. Sci. USA 2012, 109, 15136. doi: 10.1073/pnas.1207519109 doi: 10.1073/pnas.1207519109
29. [29]
  Wu, P.; Jiang, H.; Zhang, W.; Li, Z.; Hou, Z.; Yang, J. J. Am. Chem. Soc. 2012, 134, 6045. doi: 10.1021/ja301791x doi: 10.1021/ja301791x
30. [30]
  Zhang, X.; Wang, L.; Xin, J.; Yakobson, B. I.; Ding, F. J. Am. Chem. Soc. 2014, 136, 3040. doi: 10.1021/ja405499x doi: 10.1021/ja405499x
31. [31]
  Lee, G. D.; Wang, C. Z.; Yoon, E.; Hwang, N. M.; Kim, D. Y.; Ho, K. M. Phys. Rev. Lett. 2005, 95, 205501. doi: 10.1103/PhysRevLett.95.205501 doi: 10.1103/PhysRevLett.95.205501
32. [32]
  Wang, L.; Zhang, X.; Chan, H. L.; Yan, F.; Ding, F. J. Am. Chem. Soc. 2013, 135, 4476. doi: 10.1021/ja312687a doi: 10.1021/ja312687a
33. [33]
  Ma, T.; Ren, W.; Zhang, X.; Liu, Z.; Gao, Y.; Yin, L. C.; Ma, X. L.; Ding, F.; Cheng, H. M. Proc. Natl. Acad. Sci. USA 2013, 110, 20386. doi: 10.1073/pnas.1312802110 doi: 10.1073/pnas.1312802110
34. [34]
  Bharathi, M. S.; Hao, Y.; Ramanarayan, H.; Rywkin, S.; Hone, J. C.; Colombo, L.; Ruoff, R. S.; Zhang, Y. W. ACS Nano 2018, 12, 9372. doi: 10.1021/acsnano.8b04460 doi: 10.1021/acsnano.8b04460
35. [35]
  Artyukhov, V. I.; Hu, Z.; Zhang, Z.; Yakobson, B. I. Nano Lett. 2016, 16, 3696. doi: 10.1021/acs.nanolett.6b00986 doi: 10.1021/acs.nanolett.6b00986
36. [36]
  Hong, S.; Krishnamoorthy, A.; Rajak, P.; Tiwari, S.; Misawa, M.; Shimojo, F.; Kalia, R. K.; Nakano, A.; Vashishta, P. Nano Lett. 2017, 17, 4866. doi: 10.1021/acs.nanolett.7b01727 doi: 10.1021/acs.nanolett.7b01727
37. [37]
  Ye, H.; Zhou, J.; Er, D.; Price, C. C.; Yu, Z.; Liu, Y.; Lowengrub, J.; Lou, J.; Liu, Z.; Shenoy, V. B. ACS Nano 2017, 11, 12780. doi: 10.1021/acsnano.7b07604 doi: 10.1021/acsnano.7b07604
38. [38]
  Nie, Y.; Liang, C.; Zhang, K.; Zhao, R.; Eichfeld, S. M.; Cha, P. R.; Colombo, L.; Robinson, J. A.; Wallace, R. M.; Cho, K. 2D Mater. 2016, 3, 025029. doi: 10.1088/2053-1583/3/2/025029 doi: 10.1088/2053-1583/3/2/025029
39. [39]
  Rajan, A. G.; Warner, J. H.; Blankschtein, D.; Strano, M. S. ACS Nano 2016, 10, 4330. doi: 10.1021/acsnano.5b07916 doi: 10.1021/acsnano.5b07916
40. [40]
  Yue, R.; Nie, Y.; Walsh, L. A.; Addou, R.; Liang, C.; Lu, N.; Barton, A. T.; Zhu, H.; Che, Z.; Barrera, D.; et al. 2D Mater. 2017, 4, 045019. doi: 10.1088/2053-1583/aa8ab5 doi: 10.1088/2053-1583/aa8ab5
41. [41]
  Chang, C. H.; Fan, X.; Lin, S. H.; Kuo, J. L. Phys. Rev. B, 2013, 88, 195420. doi: 10.1103/PhysRevB.88.195420 doi: 10.1103/PhysRevB.88.195420
42. [42]
  Shu, H.; Chen, X.; Tao, X.; Ding, F. ACS Nano 2012, 6, 3243. doi: 10.1021/nn300726r doi: 10.1021/nn300726r
43. [43]
  Gao, Y.; Hong, Y. L.; Yin, L. C.; Wu, Z.; Yang, Z.; Chen, M. L.; Liu, Z.; Ma, T.; Sun, D. M.; Ni, Z.; et al. Adv. Mater. 2017, 29, 1700990. doi: 10.1002/adma.201700990 doi: 10.1002/adma.201700990
44. [44]
  Xue, X. X.; Feng, Y.; Chen, K.; Zhang, L. J. Chem. Phys. 2018, 148, 134704. doi: 10.1063/1.5010996 doi: 10.1063/1.5010996
1. [1]
  Qin Hu , Liuyun Chen , Xinling Xie , Zuzeng Qin , Hongbing Ji , Tongming Su . Ni掺杂构建电子桥及激活MoS₂惰性基面增强光催化分解水产氢. Acta Physico-Chimica Sinica, 2024, 40(11): 2406024-. doi: 10.3866/PKU.WHXB202406024
2. [2]
  Shuqi Yu , Yu Yang , Keisuke Kuroda , Jian Pu , Rui Guo , Li-An Hou . Selective removal of Cr(Ⅵ) using polyvinylpyrrolidone and polyacrylamide co-modified MoS₂ composites by adsorption combined with reduction. Chinese Chemical Letters, 2024, 35(6): 109130-. doi: 10.1016/j.cclet.2023.109130
3. [3]
  Ping Wang , Ting Wang , Ming Xu , Ze Gao , Hongyu Li , Bowen Li , Yuqi Wang , Chaoqun Qu , Ming Feng . Keplerate polyoxomolybdate nanoball mediated controllable preparation of metal-doped molybdenum disulfide for electrocatalytic hydrogen evolution in acidic and alkaline media. Chinese Chemical Letters, 2024, 35(7): 108930-. doi: 10.1016/j.cclet.2023.108930
4. [4]
  Yang Liu , Yan Liu , Kaiyin Yang , Zhiruo Zhang , Wenbo Zhang , Bingyou Yang , Hua Li , Lixia Chen . A selective HK2 degrader suppresses SW480 cancer cell growth by degrading HK2. Chinese Chemical Letters, 2024, 35(8): 109264-. doi: 10.1016/j.cclet.2023.109264
5. [5]
  Zhijia Zhang , Shihao Sun , Yuefang Chen , Yanhao Wei , Mengmeng Zhang , Chunsheng Li , Yan Sun , Shaofei Zhang , Yong Jiang . Epitaxial growth of Cu_2-xSe on Cu (220) crystal plane as high property anode for sodium storage. Chinese Chemical Letters, 2024, 35(7): 108922-. doi: 10.1016/j.cclet.2023.108922
6. [6]
  Pingping HAO , Fangfang LI , Yawen WANG , Houfen LI , Xiao ZHANG , Rui LI , Lei WANG , Jianxin LIU . Hydrogen production performance of the non-platinum-based MoS₂/CuS cathode in microbial electrolytic cells. Chinese Journal of Inorganic Chemistry, 2024, 40(9): 1811-1824. doi: 10.11862/CJIC.20240054
7. [7]
  Min LI , Xianfeng MENG . Preparation and microwave absorption properties of ZIF-67 derived Co@C/MoS₂ nanocomposites. Chinese Journal of Inorganic Chemistry, 2024, 40(10): 1932-1942. doi: 10.11862/CJIC.20240065
8. [8]
  Yongheng Ren , Yang Chen , Hongwei Chen , Lu Zhang , Jiangfeng Yang , Qi Shi , Lin-Bing Sun , Jinping Li , Libo Li . Electrostatically driven kinetic Inverse CO2/C2H2 separation in LTA-type zeolites. Chinese Journal of Structural Chemistry, 2024, 43(10): 100394-100394. doi: 10.1016/j.cjsc.2024.100394
9. [9]
  Rui Liu , Jinbo Pang , Weijia Zhou . Monolayer water shepherding supertight MXene/graphene composite films. Chinese Journal of Structural Chemistry, 2024, 43(10): 100329-100329. doi: 10.1016/j.cjsc.2024.100329
10. [10]
  Ying Li , Long-Jie Wang , Yong-Kang Zhou , Jun Liang , Bin Xiao , Ji-Shen Zheng . An improved installation of 2-hydroxy-4-methoxybenzyl (iHmb) method for chemical protein synthesis. Chinese Chemical Letters, 2024, 35(5): 109033-. doi: 10.1016/j.cclet.2023.109033
11. [11]
  Mingjiao Lu , Zhixing Wang , Gui Luo , Huajun Guo , Xinhai Li , Guochun Yan , Qihou Li , Xianglin Li , Ding Wang , Jiexi Wang . Boosting the performance of LiNi_0.90Co_0.06Mn_0.04O₂ electrode by uniform Li₃PO₄ coating via atomic layer deposition. Chinese Chemical Letters, 2024, 35(5): 108638-. doi: 10.1016/j.cclet.2023.108638
12. [12]
  Yujuan Zhao , Zaiwang Zhao . Monolayer mesoporous nanosheets with surface asymmetry via a dual-emulsion-directed monomicelle assembly. Chinese Journal of Structural Chemistry, 2024, 43(2): 100238-100238. doi: 10.1016/j.cjsc.2024.100238
13. [13]
  Xin-Tong Zhao , Jin-Zhi Guo , Wen-Liang Li , Jing-Ping Zhang , Xing-Long Wu . Two-dimensional conjugated coordination polymer monolayer as anode material for lithium-ion batteries: A DFT study. Chinese Chemical Letters, 2024, 35(6): 108715-. doi: 10.1016/j.cclet.2023.108715
14. [14]
  Yulong Shi , Fenbei Chen , Mengyuan Wu , Xin Zhang , Runze Meng , Kun Wang , Yan Wang , Yuheng Mei , Qionglu Duan , Yinghong Li , Rongmei Gao , Yuhuan Li , Hongbin Deng , Jiandong Jiang , Yanxiang Wang , Danqing Song . Chemical construction and anti-HCoV-OC43 evaluation of novel 10,12-disubstituted aloperine derivatives as dual cofactor inhibitors of TMPRSS2 and SR-B1. Chinese Chemical Letters, 2024, 35(5): 108792-. doi: 10.1016/j.cclet.2023.108792
15. [15]
  Guangchang Yang , Shenglong Yang , Jinlian Yu , Yishun Xie , Chunlei Tan , Feiyan Lai , Qianqian Jin , Hongqiang Wang , Xiaohui Zhang . Regulating local chemical environment in O3-type layered sodium oxides by dual-site Mg²⁺/B³⁺ substitution achieves durable and high-rate cathode. Chinese Chemical Letters, 2024, 35(9): 109722-. doi: 10.1016/j.cclet.2024.109722
16. [16]
  Pengcheng Su , Shizheng Chen , Zhihong Yang , Ningning Zhong , Chenzi Jiang , Wanbin Li . Vapor-phase postsynthetic amination of hypercrosslinked polymers for efficient iodine capture. Chinese Chemical Letters, 2024, 35(9): 109357-. doi: 10.1016/j.cclet.2023.109357
17. [17]
  Dan-Ying Xing , Xiao-Dan Zhao , Chuan-Shu He , Bo Lai . Kinetic study and DFT calculation on the tetracycline abatement by peracetic acid. Chinese Chemical Letters, 2024, 35(9): 109436-. doi: 10.1016/j.cclet.2023.109436
18. [18]
  Xueling Yu , Lixing Fu , Tong Wang , Zhixin Liu , Na Niu , Ligang Chen . Multivariate chemical analysis: From sensors to sensor arrays. Chinese Chemical Letters, 2024, 35(7): 109167-. doi: 10.1016/j.cclet.2023.109167
19. [19]
  Xinyi Cao , Yucheng Jin , Hailong Wang , Xu Ding , Xiaolin Liu , Baoqiu Yu , Xiaoning Zhan , Jianzhuang Jiang . A tetraaldehyde-derived porous organic cage and covalent organic frameworks: Syntheses, structures, and iodine vapor capture. Chinese Chemical Letters, 2024, 35(9): 109201-. doi: 10.1016/j.cclet.2023.109201
20. [20]
  Ruilong Geng , Lingzi Peng , Chang Guo . Dynamic kinetic stereodivergent transformations of propargylic ammonium salts via dual nickel and copper catalysis. Chinese Chemical Letters, 2024, 35(8): 109433-. doi: 10.1016/j.cclet.2023.109433

Get Citation

PDF

XML

Metrics

PDF Downloads(16)
Abstract views(538)
HTML views(42)

通讯作者: 陈斌, bchen63@163.com

1.
沈阳化工大学材料科学与工程学院沈阳 110142

A Kinetic Monte Carlo Study for Mono- and Bi-layer Growth of MoS2 during Chemical Vapor Deposition

Metrics

通讯作者: 陈斌, bchen63@163.com

A Kinetic Monte Carlo Study for Mono- and Bi-layer Growth of MoS₂ during Chemical Vapor Deposition