Functionalization of the Ti3C2T2 (T, surface functional group of the MXene) provides tunability in the optical and electrical properties. Here, we report density functional theory calculations on the effects of functionalization, specifically of O, OH, F, and catechol, on the optical and electrical properties, in comparison to available experimental data. The calculated stability for functionalized Ti3C2T2 with one functional group type is in the order of Ti3C2O2 &gt; Ti3C2F2 &gt; Ti3C2(OH)2 &gt; Ti3C2, consistent with previous work. The optical response of Ti3C2T2, calculated at the G0W0-BSE level, as dependent on T, will be discussed in detail, also for mixed surface functionalization to mimic realistic materials, and in comparison to catechol functionalization. The electronic structure and electrical properties will be shown to depend on the MXene functionalization as well.

Optical and electrical properties of functionalized Ti3C2T2 by first principles calculations

2019 Spring National Meeting

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