Journal of Inorganic Materials, Volume. 35, Issue 1, 73(2020)

Theoretical Studies on the Modulation of the Electronic Property of Ti2CO2 by Electric Field, Strain and Charge States

Chang-Ying WANG1, Yu-Chang LU2, Cui-Lan REN2、*, Gang WANG1, and Ping HUAI2,3、*
Author Affiliations
  • 1School of Sciences, Changzhou Institute of Technology, Changzhou 213032, China
  • 2Shanghai Institute of Applied Physics, Chinese Academy of Sciences, Shanghai 201800, 3. School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China
  • 3School of Physical Science and Technology, ShanghaiTech University, Shanghai 201210, China
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    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. Theoretical Studies on the Modulation of the Electronic Property of Ti2CO2 by Electric Field, Strain and Charge States[J]. Journal of Inorganic Materials, 2020, 35(1): 73

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    Paper Information

    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)

    DOI:10.15541/jim20190278

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