Atomic defects in monolayer titanium carbide (Ti3C2Tx) MXene

Xiahan Sang; Yu Xie; Ming Wei Lin; Mohamed Alhabeb; Katherine L. Van Aken; Yury Gogotsi; Paul R.C. Kent; Kai Xiao; Raymond R. Unocic

doi:10.1021/acsnano.6b05240

Atomic defects in monolayer titanium carbide (Ti₃C₂T_x) MXene

Xiahan Sang, Yu Xie, Ming Wei Lin, Mohamed Alhabeb, Katherine L. Van Aken, Yury Gogotsi, Paul R.C. Kent, Kai Xiao, Raymond R. Unocic

Research output: Contribution to journal › Article › peer-review

907 Scopus citations

Abstract

The 2D transition metal carbides or nitrides, or MXenes, are emerging as a group of materials showing great promise in lithium ion batteries and supercapacitors. Until now, characterization and properties of single-layer MXenes have been scarcely reported. Here, using scanning transmission electron microscopy, we determined the atomic structure of freestanding monolayer Ti₃C₂T_x flakes prepared via the minimally intensive layer delamination method and characterized different point defects that are prevalent in the monolayer flakes. We determine that the Ti vacancy concentration can be controlled by the etchant concentration during preparation. Density function theory-based calculations confirm the defect structures and predict that the defects can influence the surface morphology and termination groups, but do not strongly influence the metallic conductivity. Using devices fabricated from single- and few-layer Ti₃C₂T_x MXene flakes, the effect of the number of layers in the flake on conductivity has been demonstrated.

Original language	English
Pages (from-to)	9193-9200
Number of pages	8
Journal	ACS Nano
Volume	10
Issue number	10
DOIs	https://doi.org/10.1021/acsnano.6b05240
State	Published - Oct 25 2016

Funding

Research was supported as part of the Fluid Interface Reactions, Structures and Transport (FIRST) Center, an Energy Frontier Research Center funded by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences. Aberrationcorrected STEM imaging and device fabrication and measurement were conducted at Oak Ridge National Laboratory's Center for Nanophase Materials Sciences (CNMS), a U.S. Department of Energy Office of Science User Facility. This research used resources of the National Energy Research Scientific Computing Center, a DOE Office of Science User Facility supported by the Office of Science of the U.S. Department of Energy under Contract No. DE-AC02-05CH11231.

Funders	Funder number
DOE Office of Science	DE-AC02-05CH11231
Office of Basic Energy Sciences
U.S. Department of Energy Office of Science
U.S. Department of Energy
Office of Science

Keywords

MXene
conductivity
defect
minimally intensive layer delamination (MILD)
vacancy

UN SDGs

This output contributes to the following UN Sustainable Development Goals (SDGs)

Access to Document

10.1021/acsnano.6b05240

Cite this

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title = "Atomic defects in monolayer titanium carbide (Ti3C2Tx) MXene",

abstract = "The 2D transition metal carbides or nitrides, or MXenes, are emerging as a group of materials showing great promise in lithium ion batteries and supercapacitors. Until now, characterization and properties of single-layer MXenes have been scarcely reported. Here, using scanning transmission electron microscopy, we determined the atomic structure of freestanding monolayer Ti3C2Tx flakes prepared via the minimally intensive layer delamination method and characterized different point defects that are prevalent in the monolayer flakes. We determine that the Ti vacancy concentration can be controlled by the etchant concentration during preparation. Density function theory-based calculations confirm the defect structures and predict that the defects can influence the surface morphology and termination groups, but do not strongly influence the metallic conductivity. Using devices fabricated from single- and few-layer Ti3C2Tx MXene flakes, the effect of the number of layers in the flake on conductivity has been demonstrated.",

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AU - Sang, Xiahan

AU - Xie, Yu

AU - Lin, Ming Wei

AU - Alhabeb, Mohamed

AU - Van Aken, Katherine L.

AU - Gogotsi, Yury

AU - Kent, Paul R.C.

AU - Xiao, Kai

AU - Unocic, Raymond R.

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AB - The 2D transition metal carbides or nitrides, or MXenes, are emerging as a group of materials showing great promise in lithium ion batteries and supercapacitors. Until now, characterization and properties of single-layer MXenes have been scarcely reported. Here, using scanning transmission electron microscopy, we determined the atomic structure of freestanding monolayer Ti3C2Tx flakes prepared via the minimally intensive layer delamination method and characterized different point defects that are prevalent in the monolayer flakes. We determine that the Ti vacancy concentration can be controlled by the etchant concentration during preparation. Density function theory-based calculations confirm the defect structures and predict that the defects can influence the surface morphology and termination groups, but do not strongly influence the metallic conductivity. Using devices fabricated from single- and few-layer Ti3C2Tx MXene flakes, the effect of the number of layers in the flake on conductivity has been demonstrated.

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