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
- Journal of Inorganic Materials
- Vol. 35, Issue 1, 73 (2020)
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
2. Band structures of perfect Ti2CO2 under each perpendicular external electric field. 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
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
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
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
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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