Pressure-Induced Modulation of Electronic and Optical Properties of Surface O-Functionalized Ti2C MXene | Zendy

XiaoHong Li | Zendy; Shanshan Li | Zendy; HongLing Cui | Zendy; Rui-Zhou Zhang | Zendy

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Pressure-Induced Modulation of Electronic and Optical Properties of Surface O-Functionalized Ti₂C MXene

Author(s) -

XiaoHong Li,

Shanshan Li,

HongLing Cui,

Rui-Zhou Zhang

Publication year - 2020

Publication title -

acs omega

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.779

H-Index - 40

ISSN - 2470-1343

DOI - 10.1021/acsomega.0c02435

Subject(s) - mxenes , density functional theory , materials science , monolayer , semiconductor , thermoelectric effect , absorption (acoustics) , phase transition , doping , modulation (music) , chemical physics , transition metal , hybrid functional , phase (matter) , band gap , condensed matter physics , metal , optoelectronics , nanotechnology , chemistry , computational chemistry , thermodynamics , composite material , philosophy , physics , catalysis , biochemistry , organic chemistry , metallurgy , aesthetics

Functionalized MXenes have gained increasing interest in the fields of thermoelectric materials, hydrogen storage, and so forth. In this work, pressure-induced band modulation and optical properties of the Ti 2 CO 2 monolayer are investigated by using density functional theory with the hybrid (HSE06) functional. The calculation reveals that Ti 2 CO 2 MXenes under pressure are stable because of the positive E coh . Ti 2 CO 2 undergoes a semiconductor-to-metal phase transition at about 7 GPa. The metallization of Ti 2 CO 2 mainly results from the Ti-d state. Research indicates that there exist strong interactions between Ti-d and C-p, and Ti-d and O-p states, which are further confirmed by the charge analysis. In addition, the absorption is enhanced in the visible region with increasing pressure. We also observed some new absorption peaks in the visible region.

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