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

Xiahan Sang (), Yu Xie, Dundar E. Yilmaz, Roghayyeh Lotfi, Mohamed Alhabeb, Alireza Ostadhossein, Babak Anasori, Weiwei Sun, Xufan Li, Kai Xiao, Paul R. C. Kent, Adri C. T. van Duin, Yury Gogotsi and Raymond R. Unocic ()
Additional contact information
Xiahan Sang: Oak Ridge National Laboratory
Yu Xie: Oak Ridge National Laboratory
Dundar E. Yilmaz: The Pennsylvania State University
Roghayyeh Lotfi: The Pennsylvania State University
Mohamed Alhabeb: Drexel University
Alireza Ostadhossein: The Pennsylvania State University
Babak Anasori: Drexel University
Weiwei Sun: Oak Ridge National Laboratory
Xufan Li: Oak Ridge National Laboratory
Kai Xiao: Oak Ridge National Laboratory
Paul R. C. Kent: Oak Ridge National Laboratory
Adri C. T. van Duin: The Pennsylvania State University
Yury Gogotsi: Drexel University
Raymond R. Unocic: Oak Ridge National Laboratory

Nature Communications, 2018, vol. 9, issue 1, 1-9

Abstract: 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 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.

Date: 2018
References: Add references at CitEc
Citations: View citations in EconPapers (2)

Downloads: (external link)
https://www.nature.com/articles/s41467-018-04610-0 Abstract (text/html)

Related works:
This item may be available elsewhere in EconPapers: Search for items with the same title.

Export reference: BibTeX RIS (EndNote, ProCite, RefMan) HTML/Text

Persistent link: https://EconPapers.repec.org/RePEc:nat:natcom:v:9:y:2018:i:1:d:10.1038_s41467-018-04610-0

Ordering information: This journal article can be ordered from
https://www.nature.com/ncomms/

DOI: 10.1038/s41467-018-04610-0

Access Statistics for this article

Nature Communications is currently edited by Nathalie Le Bot, Enda Bergin and Fiona Gillespie

More articles in Nature Communications from Nature
Bibliographic data for series maintained by Sonal Shukla () and Springer Nature Abstracting and Indexing ().