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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 HUAI23,* |Show fewer author(s)
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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    (a) Geometrical structure of Ti2AlC MAX phase, (b) side view (upper panel) and top view (lower panel) of 2×2×1 Ti2C supercell, and (c) side view (upper panel) and top view (lower panel) of 2×2×1 Ti2CO2 supercell
    1. (a) Geometrical structure of Ti2AlC MAX phase, (b) side view (upper panel) and top view (lower panel) of 2×2×1 Ti2C supercell, and (c) side view (upper panel) and top view (lower panel) of 2×2×1 Ti2CO2 supercell

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    Band structures of perfect Ti2CO2 under each perpendicular external electric field. The horizontal dashed lines are the Fermi level
    2. Band structures of perfect Ti2CO2 under each perpendicular external electric field. The horizontal dashed lines are the Fermi level

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    Band structures of 2×2×1 Ti2CO2 supercells with a carbon vacancy under various biaxial tension strains from 0 to 7%. The horizontal dashed lines are the Fermi level
    3. Band structures of 2×2×1 Ti2CO2 supercells with a carbon vacancy under various biaxial tension strains from 0 to 7%. The horizontal dashed lines are the Fermi level

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    Effects of (a) 0, (b) +1, (c) +2, and (d) +3 charge states on the band structures of 2×2×1 Ti2CO2 supercells with a carbon vacancy. The horizontal dashed lines are the Fermi level
    4. Effects of (a) 0, (b) +1, (c) +2, and (d) +3 charge states on the band structures of 2×2×1 Ti2CO2 supercells with a carbon vacancy. The horizontal dashed lines are the Fermi level

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    Total density of states for 2×2×1 Ti2CO2 supercells with a carbon vacancy under various biaxial tension strains from 0 to 7%. The horizontal dashed lines are the Fermi level
    S1. Total density of states for 2×2×1 Ti2CO2 supercells with a carbon vacancy under various biaxial tension strains from 0 to 7%. The horizontal dashed lines are the Fermi level

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    Band structures of 2×2×1 Ti2CO2 supercells with a carbon vacancy under various uniaxial tension strains from 0 to 7%. The horizontal dashed lines are the Fermi level
    S2. Band structures of 2×2×1 Ti2CO2 supercells with a carbon vacancy under various uniaxial tension strains from 0 to 7%. The horizontal dashed lines are the Fermi level

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    The effects of (a) 0, (b) +1, (c) +2 and (d) +3 charge states on the band structures of 3×3×1 Ti2CO2 supercells with a carbon vacancy. And the effects of (e) 0, (f) +1, (g) +2 and (h) +3 charge states on the band structures of 4×4×1 Ti2CO2 supercells with a carbon vacancy. The horizontal dashed lines are the Fermi level
    S3. The effects of (a) 0, (b) +1, (c) +2 and (d) +3 charge states on the band structures of 3×3×1 Ti2CO2 supercells with a carbon vacancy. And the effects of (e) 0, (f) +1, (g) +2 and (h) +3 charge states on the band structures of 4×4×1 Ti2CO2 supercells with a carbon vacancy. The horizontal dashed lines are the Fermi level

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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

    Topics

    laser devices and laser physics
    Lasers and Laser Optics
    Laser physics
    laser manufacturing
    Instrumentation, Measurement and Metrology