Journal of Inorganic Materials, Volume. 35, Issue 1, 73(2020)
As a new two-dimensional transition metal carbides, MXene has various potential applications, such as energy storage, catalyst, composite material, and luminescent materials for their excellent physical and chemical properties. The element doping, geometrical defect, surficial functionalization, external electric field, and external strain can be used as effective methods for modulation of their properties. Ti2CO2, the thinnest Ti-based MXene, exhibits semiconducting character. The effects of electric field on the band structure of perfect primitive Ti2CO2 were explored in this work. The results revealed that the band gap of perfect primitive Ti2CO2 decreased with the increasing electric field. Carbon (C) vacancy in Ti2CO2 MXene was easily produced during the preparation process. Further investigation showed that the tensile strain could be used to regulate the conductivity of this system as the bands around the Fermi energy become smoother with increasing tensile strain. The investigation of charged C vacancy doped 2×2×1 Ti2CO2 indicated that its Fermi energy decreased with the increase of charge state. When it was +2 charged, the C vacancy doped 2×2×1 Ti2CO2 exhibited semiconducting character and owned a direct band gap of 0.489 eV.
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Chang-Ying WANG, Yu-Chang LU, Cui-Lan REN, Gang WANG, Ping HUAI.
Category: RESEARCH PAPER
Received: Jun. 6, 2019
Accepted: --
Published Online: Feb. 24, 2021
The Author Email: REN Cui-Lan (rencuilan@sinap.ac.cn), HUAI Ping (huaiping@sinap.ac.cn)