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Title: In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides

Developing strategies for atomic-scale controlled synthesis of new two-dimensional (2D) functional materials will directly impact their applications. Here, using in situ aberration-corrected scanning transmission electron microscopy, we obtain direct insight into the homoepitaxial Frank–van der Merwe atomic layer growth mechanism of TiC single adlayers synthesized on surfaces of Ti 3C 2 MXene substrates with the substrate being the source material. Activated by thermal exposure and electron-beam irradiation, hexagonal TiC single adlayers form on defunctionalized surfaces of Ti 3C 2 MXene at temperatures above 500 °C, generating new 2D materials Ti 4C 3 and Ti 5C 4. The growth mechanism for a single TiC adlayer and the energies that govern atom migration and diffusion are elucidated by comprehensive density functional theory and force-bias Monte Carlo/molecular dynamics simulations. This work could lead to the development of bottom-up synthesis methods using substrates terminated with similar hexagonal-metal surfaces, for controllable synthesis of larger-scale and higher quality single-layer transition metal carbides.
Authors:
ORCiD logo [1] ; ORCiD logo [1] ; ORCiD logo [2] ;  [2] ; ORCiD logo [3] ; ORCiD logo [2] ;  [3] ; ORCiD logo [1] ;  [1] ;  [1] ; ORCiD logo [4] ;  [2] ;  [3] ; ORCiD logo [1]
  1. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences
  2. Pennsylvania State Univ., University Park, PA (United States). Dept. of Mechanical and Nuclear Engineering
  3. Drexel Univ., Philadelphia, PA (United States). Dept. of Materials Science and Engineering. A.J. Drexel Nanomaterials Inst.
  4. Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Sciences. Computational Science and Engineering Division
Publication Date:
Grant/Contract Number:
AC05-00OR22725; AC02-05CH11231
Type:
Accepted Manuscript
Journal Name:
Nature Communications
Additional Journal Information:
Journal Volume: 9; Journal ID: ISSN 2041-1723
Publisher:
Nature Publishing Group
Research Org:
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; synthesis and processing; transmission electron microscopy; two-dimensional materials
OSTI Identifier:
1474705

Sang, Xiahan, Xie, Yu, Yilmaz, Dundar E., Lotfi, Roghayyeh, Alhabeb, Mohamed, Ostadhossein, Alireza, Anasori, Babak, Sun, Weiwei, Li, Xufan, Xiao, Kai, Kent, Paul R. C., van Duin, Adri C. T., Gogotsi, Yury, and Unocic, Raymond R.. In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides. United States: N. p., Web. doi:10.1038/s41467-018-04610-0.
Sang, Xiahan, Xie, Yu, Yilmaz, Dundar E., Lotfi, Roghayyeh, Alhabeb, Mohamed, Ostadhossein, Alireza, Anasori, Babak, Sun, Weiwei, Li, Xufan, Xiao, Kai, Kent, Paul R. C., van Duin, Adri C. T., Gogotsi, Yury, & Unocic, Raymond R.. In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides. United States. doi:10.1038/s41467-018-04610-0.
Sang, Xiahan, Xie, Yu, Yilmaz, Dundar E., Lotfi, Roghayyeh, Alhabeb, Mohamed, Ostadhossein, Alireza, Anasori, Babak, Sun, Weiwei, Li, Xufan, Xiao, Kai, Kent, Paul R. C., van Duin, Adri C. T., Gogotsi, Yury, and Unocic, Raymond R.. 2018. "In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides". United States. doi:10.1038/s41467-018-04610-0. https://www.osti.gov/servlets/purl/1474705.
@article{osti_1474705,
title = {In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides},
author = {Sang, Xiahan and Xie, Yu and Yilmaz, Dundar E. and Lotfi, Roghayyeh and Alhabeb, Mohamed and Ostadhossein, Alireza and Anasori, Babak and Sun, Weiwei and Li, Xufan and Xiao, Kai and Kent, Paul R. C. and van Duin, Adri C. T. and Gogotsi, Yury and Unocic, Raymond R.},
abstractNote = {Developing strategies for atomic-scale controlled synthesis of new two-dimensional (2D) functional materials will directly impact their applications. Here, using in situ aberration-corrected scanning transmission electron microscopy, we obtain direct insight into the homoepitaxial Frank–van der Merwe atomic layer growth mechanism of TiC single adlayers synthesized on surfaces of Ti3C2 MXene substrates with the substrate being the source material. Activated by thermal exposure and electron-beam irradiation, hexagonal TiC single adlayers form on defunctionalized surfaces of Ti3C2 MXene at temperatures above 500 °C, generating new 2D materials Ti4C3 and Ti5C4. The growth mechanism for a single TiC adlayer and the energies that govern atom migration and diffusion are elucidated by comprehensive density functional theory and force-bias Monte Carlo/molecular dynamics simulations. This work could lead to the development of bottom-up synthesis methods using substrates terminated with similar hexagonal-metal surfaces, for controllable synthesis of larger-scale and higher quality single-layer transition metal carbides.},
doi = {10.1038/s41467-018-04610-0},
journal = {Nature Communications},
number = ,
volume = 9,
place = {United States},
year = {2018},
month = {6}
}

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