Abstract
Optical properties of two-dimensional (2D) materials can be tuned on demand through rigid rotation (via twist angle) of one layer with respect to the other. In this work, using the first-principles quantum mechanical calculations, we investigate the effect of twist angle (θ) on the optical properties of titanium carbide (Ti3C2) MXene homobilayer nanoflakes. It is found that θ variations trigger interfacial electron transfers, validated from electron difference density analysis. More interestingly, Ti3C2 MXene homobilayer nanoflakes sustain robust infrared plasmons for all θ values, validated from the dipole-like oscillation of the induced electron density and the strong collectivity of the optical transitions. Also, we reveal interesting modulations of electric field confinement with respect to θ variations. Our results illustrate that θ constitutes an additional tuning knob for modulating the optical properties of MXenes.
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