Volume 111, Number 2, July 2015
|Number of page(s)||6|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|Published online||18 August 2015|
Role of the surface effect on the structural, electronic and mechanical properties of the carbide MXenes
1 Division of Functional Materials and Nanodevices, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences - Ningbo, Zhejiang 315201, PRC
2 Laboratory of Biotechnology, Dalian Institute of Chemical Physics, Chinese Academy of Sciences Dalian, Liaoning 116023, PRC
3 State Key Laboratory of Coal Conversion, Institute of Coal Chemistry, Chinese Academy of Sciences P.O. Box 165, Taiyuan, Shanxi 030001, PRC
4 Synfuels China - 100195 PRC
Received: 11 June 2015
Accepted: 20 July 2015
The two-dimensional material MXene has recently attracted interest for its excellent performance in diverse perspectives. Etched from the parental MAX phase with hydrofluoric acid, the synthesized MXene surface is normally functionalized by oxygen (-O), fluorine (-F) or hydroxyl (-OH) groups. Herein, using first-principles density functional calculations, we investigate the structural, mechanical and electronic properties of the carbide MXene M2CT2 (M=Sc, Ti, V, Cr, Zr, Nb, Mo, Hf, Ta, W; T=-O, -F, -OH). Both the M atom and the surface group T have a significant effect on the MXenes properties. Generally, oxygen functionalized MXenes present smaller lattice parameters and stronger mechanical strength compared to those functionalized by fluorine and hydroxyl groups. exhibits the smallest interlayer thickness and shows the strongest mechanical strength. In regard to electronic properties, five oxygen functionalized members M2CO2 (M=Sc, Ti, Zr, Hf, W), two fluorine functionalized members M2CF2 (M=Sc, Mo), and hydroxyl functionalized Sc2C(OH)2 present semiconducting characteristics, but only Sc2C(OH)2 exhibits a direct band gap.
PACS: 62.23.Kn – Nanosheets / 62.20.dq – Other elastic constants / 73.20.At – Surface states, band structure, electron density of states
© EPLA, 2015
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.