Journal article
In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides
Nature communications, v 9(1), pp 2266-9
11 Jun 2018
PMID: 29891836
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
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
C
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
C
MXene at temperatures above 500 °C, generating new 2D materials Ti
C
and Ti
C
. 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.
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Details
- Title
- In situ atomistic insight into the growth mechanisms of single layer 2D transition metal carbides
- Creators
- Xiahan Sang - Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA. sangx@ornl.govYu Xie - Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USADundar E Yilmaz - Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, PA, 16802, USARoghayyeh Lotfi - Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, PA, 16802, USAMohamed Alhabeb - Department of Materials Science and Engineering, and A.J. Drexel Nanomaterials Institute, Drexel University, Philadelphia, PA, 19104, USAAlireza Ostadhossein - Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, PA, 16802, USABabak Anasori - Department of Materials Science and Engineering, and A.J. Drexel Nanomaterials Institute, Drexel University, Philadelphia, PA, 19104, USAWeiwei Sun - Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USAXufan Li - Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USAKai Xiao - Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USAPaul R C Kent - Computational Science and Engineering Division, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USAAdri C T van Duin - Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, PA, 16802, USAYury Gogotsi - Department of Materials Science and Engineering, and A.J. Drexel Nanomaterials Institute, Drexel University, Philadelphia, PA, 19104, USARaymond R Unocic - Center for Nanophase Materials Sciences, Oak Ridge National Laboratory, Oak Ridge, TN, 37831, USA. unocicrr@ornl.gov
- Publication Details
- Nature communications, v 9(1), pp 2266-9
- Publisher
- Springer Nature; England
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000434781600006
- Scopus ID
- 2-s2.0-85048452495
- Other Identifier
- 991014970046304721
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Materials Science, Multidisciplinary