Manipulating electronic properties of two-dimensional MXenes Cr(2)TiC(2)FCl by phonon vibration

利用声子振动调控二维MXene Cr₂TiC₂FCl的电子性质

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Abstract

Although the manipulation of physical properties is common in applications of two-dimension (2D) materials, it is rare to tailor electronic properties by phonon vibration. In this article, we tailor the electronic band structure of Cr(2)TiC(2)FCl monolayer from indirect semiconducting state to metallic state by phonon modes ( A12 , A15 , and A16 mode) with the Raman and infrared active. The A14 mode makes Cr(2)TiC(2)FCl monolayer become direct semiconductor with a little gap, which can elevate the optical absorption efficiency of Cr(2)TiC(2)FCl monolayer, especially in the visible region. Meanwhile, both the conduction band minimum (CBM) and valence band maximum (VBM) are contributed by the spin-down channel; so, the electron hopping between VBM and CBM also does not need the participation of spin flipping and chiral phonon in Cr(2)TiC(2)FCl monolayer under the A14 mode. These results are significant for the application of 2D materials in the semiconductor laser, solar cell, and photodetector.

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