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

doi:10.15541/jim20190278

Abstract

Abstract:

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 Ti₂CO₂were explored in this work. The results revealed that the band gap of perfect primitive Ti₂CO₂decreased 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 Ti₂CO₂indicated 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.

Key words: first-principles, Ti₂CO₂, electric field, strain, charge state, electronic property

CLC Number:

TQ174

WANG Chang-Ying, LU Yu-Chang, REN Cui-Lan, WANG Gang, HUAI Ping. Theoretical Studies on the Modulation of the Electronic Property of Ti₂CO₂by Electric Field, Strain and Charge States[J]. Journal of Inorganic Materials, 2020, 35(1): 73-78.

Figures/Tables 7

Fig. 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

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

Fig. 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

Fig. 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

Fig. 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

Fig. 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

Fig. 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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Theoretical Studies on the Modulation of the Electronic Property of Ti₂CO₂by Electric Field, Strain and Charge States

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