Optical properties of functionalized Ti3C2T2 (T = F, O, OH) MXene: First-principles calculations

By Golibjon R. Berdiyorov. 2016

294 citations recorded by the source corpus.

Role of surface termination on the dielectric and optical properties of Ti3C2T2 (T = F, O, OH) MXene is studied using first-principles density functional theory. The results show that the surface functionalization has a significant impact on the optical properties of the MXene. For example, in the visible range of the spectrum, the oxidized sample shows larger absorption, whereas surface fluorination results in weaker absorption as compared to pristine MXene. In the ultraviolet energy range, all functional groups lead to the enhancement of both absorption and reflectivity of the material. Dielectric properties of MXene are also sensitive to the surface functionalization. Our findings demonstrate the importance of surface termination on the optical properties of the MXene.

Subfields: Materials Chemistry, Renewable Energy, Sustainability and the Environment

View Paper: https://www.semanticscholar.org/paper/e48747d87a88942559fceaeb62506dfa4dd09db5

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In Materials Chemistry

1. Varun Natu
2. Seiji Yunoki
3. Mohammad Khazaei
4. Maxim Sokol
5. M. Carey
6. Michel W. Barsoum
7. Abhishek K. Singh
8. Avanish Mishra

In Renewable Energy, Sustainability and the Environment

1. Rahul Rajendra Pai
2. M. Carey
3. Maxim Sokol
4. Michel W. Barsoum
5. Varun Natu
6. V. Kalra

Citations in the corpus

• 2D Ti3C2Tz MXene Synthesized By Water-Free Etching of Ti3AlC2 in Polar Organic Solvents (2020, methodology): “The result is a highly fluorinatedMXene, that has been theorized to have significantly different optical, electronic, and catalytic properties, compared to O-rich terminations obtained when water is the etching medium.(38,39) Electrodes made with PC-Ti3C2Tz showed nearly twice the capacity compared ”
• Recent advances in MXenes: From fundamentals to applications (2019, background): “Ti 3C 2 with F, OH, and O, the real part 1(!= 0) of the static dielectric constant slightly decreases, but it does not change drastically. At ! , 0, however, 1(!) increases with functionalization [85]. As seen in Fig.10(a), O-terminated Ti 3C 2 8 e1 e 2 (arb. units) Energy (eV) Energy (eV) Energy ”